Np mrd loader

Showing NP-Card for GL-1 (NP0010862)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2021-01-05 20:40:44 UTC
Updated at2021-07-15 17:07:17 UTC
NP-MRD IDNP0010862
Secondary Accession NumbersNone
Natural Product Identification
Common NameGL-1
Provided ByNPAtlasNPAtlas Logo
Description GL-1 is found in Lactobacillus. Based on a literature review very few articles have been published on 8-(2-Octylcyclopropyl)octanoic acid (S)-2-[[(Z)-9-octadecenoyl]oxy]-3-(alpha-D-glucopyranosyloxy)propyl ester.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0010862 (GL-1)


  Mrv1652307012121343D          

140141  0  0  0  0            999 V2000
    3.5216   -1.4249    6.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -2.3855    5.2416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2603   -3.6529    5.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8760   -4.5629    4.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1383   -5.8588    3.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7381   -5.5804    3.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9425   -6.8457    3.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4805   -6.5156    2.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1990   -5.7333    3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -4.5466    3.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -3.8570    2.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484   -2.5606    2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5019   -1.7576    1.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7152   -1.3097    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3573   -0.4847   -0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5209   -1.1981   -1.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1691   -0.3378   -2.7839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2886    0.1777   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.4135   -4.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2744   -3.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.6800   -4.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6847    3.0664   -4.5989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5917    3.9339   -3.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    5.2240   -3.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    5.6290   -4.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    6.1145   -2.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1291    7.3066   -2.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2741    6.7651   -3.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8025    6.0372   -1.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1944    5.4863   -2.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6538    4.7897   -0.8705 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0033    4.1493   -1.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3789    3.5099    0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3939    2.4646    0.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7299    2.0640    0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6912    1.3484   -1.1200 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0721   -0.0955   -0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0627   -0.9182   -2.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4419   -2.3520   -1.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4644   -3.2581   -2.8942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8368   -4.6524   -2.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8382   -5.1744   -1.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1762   -6.6041   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    1.6412   -3.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6883    2.4217   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    2.2559   -1.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1126    1.6401   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101    2.4444    0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0846    2.1873    1.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1136    0.8477    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    3.9069    0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5220    4.3254   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    4.4016   -0.9284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0738    4.4614   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    3.4984   -2.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5093    4.1992   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.7940    6.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.7750    5.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.9485    7.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -2.6359    5.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.8605    4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -4.0979    6.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -3.3174    4.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -3.9828    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -4.7916    4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -6.5383    3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -6.3425    4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -4.9273    4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -5.0142    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -7.4673    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -7.4501    4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -7.5439    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -6.2222    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -6.1828    4.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.9698    4.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.3324    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -3.4934    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.9548    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -2.8394    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.8355    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -2.2819    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -2.1166    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.5995    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.1005   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.4313   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.1534   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -1.4529   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4740   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.9811   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    1.0236   -4.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    3.0194   -5.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    3.4450   -5.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    6.5414   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    5.6269   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    7.9265   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    7.8247   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    7.6527   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    6.1090   -3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    5.1671   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    6.6919   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    4.7868   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    6.3139   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    5.4890   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    4.0325   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    3.3819   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    4.8838   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    4.1311    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.2747    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.5040    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    1.6397    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    1.8153   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.3683   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.5395   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899   -0.1686   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.5332   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.9914   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -2.2834   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.6390   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -3.2346   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -2.9139   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -5.3072   -3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -4.6213   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -4.5697   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -5.1726   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -7.1618   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -6.6168   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -7.0373   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    0.5593   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.8726   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749    1.5189   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    2.1596    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    2.8092    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    2.3962    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118    0.7966    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    4.4444    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    5.0510   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    5.4291   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782    5.0148    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    3.1995   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114    4.5841   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 35 33  1  0  0  0  0
 55 46  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  0  0  0  0
  6 69  1  0  0  0  0
  7 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 72  1  0  0  0  0
  8 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 75  1  0  0  0  0
 11 76  1  0  0  0  0
 11 77  1  0  0  0  0
 12 78  1  0  0  0  0
 12 79  1  0  0  0  0
 13 80  1  0  0  0  0
 13 81  1  0  0  0  0
 14 82  1  0  0  0  0
 14 83  1  0  0  0  0
 15 84  1  0  0  0  0
 15 85  1  0  0  0  0
 16 86  1  0  0  0  0
 16 87  1  0  0  0  0
 17 88  1  0  0  0  0
 17 89  1  0  0  0  0
 21 90  1  6  0  0  0
 22 91  1  0  0  0  0
 22 92  1  0  0  0  0
 26 93  1  0  0  0  0
 26 94  1  0  0  0  0
 27 95  1  0  0  0  0
 27 96  1  0  0  0  0
 28 97  1  0  0  0  0
 28 98  1  0  0  0  0
 29 99  1  0  0  0  0
 29100  1  0  0  0  0
 30101  1  0  0  0  0
 30102  1  0  0  0  0
 31103  1  0  0  0  0
 31104  1  0  0  0  0
 32105  1  0  0  0  0
 32106  1  0  0  0  0
 33107  1  1  0  0  0
 34108  1  0  0  0  0
 34109  1  0  0  0  0
 35110  1  1  0  0  0
 36111  1  0  0  0  0
 36112  1  0  0  0  0
 37113  1  0  0  0  0
 37114  1  0  0  0  0
 38115  1  0  0  0  0
 38116  1  0  0  0  0
 39117  1  0  0  0  0
 39118  1  0  0  0  0
 40119  1  0  0  0  0
 40120  1  0  0  0  0
 41121  1  0  0  0  0
 41122  1  0  0  0  0
 42123  1  0  0  0  0
 42124  1  0  0  0  0
 43125  1  0  0  0  0
 43126  1  0  0  0  0
 43127  1  0  0  0  0
 44128  1  0  0  0  0
 44129  1  0  0  0  0
 46130  1  6  0  0  0
 48131  1  1  0  0  0
 49132  1  0  0  0  0
 49133  1  0  0  0  0
 50134  1  0  0  0  0
 51135  1  1  0  0  0
 52136  1  0  0  0  0
 53137  1  6  0  0  0
 54138  1  0  0  0  0
 55139  1  6  0  0  0
 56140  1  0  0  0  0
M  END
Download

3D MOL for NP0010862 (GL-1)

     RDKit          3D

140141  0  0  0  0  0  0  0  0999 V2000
    3.5216   -1.4249    6.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -2.3855    5.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.6529    5.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -4.5629    4.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.8588    3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -5.5804    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -6.8457    3.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -6.5156    2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -5.7333    3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -4.5466    3.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -3.8570    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -2.5606    2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.7576    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -1.3097    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -0.4847   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.1981   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -0.3378   -2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    0.1777   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.4135   -4.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2744   -3.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.6800   -4.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6847    3.0664   -4.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    3.9339   -3.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    5.2240   -3.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    5.6290   -4.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    6.1145   -2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    7.3066   -2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    6.7651   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    6.0372   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    5.4863   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    4.7897   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    4.1493   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    3.5099    0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3939    2.4646    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    2.0640    0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6912    1.3484   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -0.0955   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -0.9182   -2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -2.3520   -1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -3.2581   -2.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -4.6524   -2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -5.1744   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -6.6041   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    1.6412   -3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.4217   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    2.2559   -1.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1126    1.6401   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101    2.4444    0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0846    2.1873    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136    0.8477    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    3.9069    0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5220    4.3254   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    4.4016   -0.9284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0738    4.4614   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    3.4984   -2.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5093    4.1992   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.7940    6.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.7750    5.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.9485    7.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -2.6359    5.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.8605    4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -4.0979    6.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -3.3174    4.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -3.9828    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -4.7916    4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -6.5383    3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -6.3425    4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -4.9273    4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -5.0142    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -7.4673    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -7.4501    4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -7.5439    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -6.2222    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -6.1828    4.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.9698    4.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.3324    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -3.4934    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.9548    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -2.8394    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.8355    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -2.2819    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -2.1166    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.5995    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.1005   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.4313   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.1534   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -1.4529   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4740   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.9811   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    1.0236   -4.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    3.0194   -5.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    3.4450   -5.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    6.5414   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    5.6269   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    7.9265   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    7.8247   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    7.6527   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    6.1090   -3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    5.1671   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    6.6919   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    4.7868   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    6.3139   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    5.4890   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    4.0325   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    3.3819   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    4.8838   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    4.1311    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.2747    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.5040    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    1.6397    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    1.8153   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.3683   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.5395   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899   -0.1686   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.5332   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.9914   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -2.2834   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.6390   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -3.2346   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -2.9139   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -5.3072   -3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -4.6213   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -4.5697   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -5.1726   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -7.1618   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -6.6168   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -7.0373   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    0.5593   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.8726   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749    1.5189   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    2.1596    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    2.8092    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    2.3962    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118    0.7966    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    4.4444    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    5.0510   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    5.4291   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782    5.0148    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    3.1995   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114    4.5841   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 21 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 35 33  1  0
 55 46  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  6 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  6
 22 91  1  0
 22 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
 32106  1  0
 33107  1  1
 34108  1  0
 34109  1  0
 35110  1  1
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 43127  1  0
 44128  1  0
 44129  1  0
 46130  1  6
 48131  1  1
 49132  1  0
 49133  1  0
 50134  1  0
 51135  1  1
 52136  1  0
 53137  1  6
 54138  1  0
 55139  1  6
 56140  1  0
M  END
Download

3D SDF for NP0010862 (GL-1)


  Mrv1652307012121343D          

140141  0  0  0  0            999 V2000
    3.5216   -1.4249    6.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -2.3855    5.2416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2603   -3.6529    5.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8760   -4.5629    4.1128 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1383   -5.8588    3.9282 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7381   -5.5804    3.4787 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9425   -6.8457    3.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4805   -6.5156    2.7921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1990   -5.7333    3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -4.5466    3.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -3.8570    2.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484   -2.5606    2.5837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5019   -1.7576    1.3501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7152   -1.3097    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3573   -0.4847   -0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5209   -1.1981   -1.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1691   -0.3378   -2.7839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2886    0.1777   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.4135   -4.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2744   -3.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.6800   -4.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6847    3.0664   -4.5989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5917    3.9339   -3.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    5.2240   -3.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    5.6290   -4.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    6.1145   -2.4125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1291    7.3066   -2.7096 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2741    6.7651   -3.0020 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8025    6.0372   -1.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1944    5.4863   -2.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6538    4.7897   -0.8705 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0033    4.1493   -1.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3789    3.5099    0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3939    2.4646    0.7578 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7299    2.0640    0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6912    1.3484   -1.1200 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0721   -0.0955   -0.8539 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0627   -0.9182   -2.1171 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4419   -2.3520   -1.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4644   -3.2581   -2.8942 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8368   -4.6524   -2.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8382   -5.1744   -1.4958 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1762   -6.6041   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    1.6412   -3.4990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6883    2.4217   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    2.2559   -1.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1126    1.6401   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101    2.4444    0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0846    2.1873    1.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1136    0.8477    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    3.9069    0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5220    4.3254   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    4.4016   -0.9284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0738    4.4614   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    3.4984   -2.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5093    4.1992   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.7940    6.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.7750    5.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.9485    7.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -2.6359    5.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.8605    4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -4.0979    6.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -3.3174    4.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -3.9828    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -4.7916    4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -6.5383    3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -6.3425    4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -4.9273    4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -5.0142    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -7.4673    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -7.4501    4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -7.5439    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -6.2222    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -6.1828    4.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.9698    4.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.3324    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -3.4934    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.9548    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -2.8394    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.8355    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -2.2819    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -2.1166    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.5995    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.1005   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.4313   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.1534   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -1.4529   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4740   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.9811   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    1.0236   -4.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    3.0194   -5.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    3.4450   -5.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    6.5414   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    5.6269   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    7.9265   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    7.8247   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    7.6527   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    6.1090   -3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    5.1671   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    6.6919   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    4.7868   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    6.3139   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    5.4890   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    4.0325   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    3.3819   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    4.8838   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    4.1311    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.2747    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.5040    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    1.6397    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    1.8153   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.3683   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.5395   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899   -0.1686   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.5332   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.9914   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -2.2834   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.6390   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -3.2346   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -2.9139   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -5.3072   -3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -4.6213   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -4.5697   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -5.1726   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -7.1618   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -6.6168   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -7.0373   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    0.5593   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.8726   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749    1.5189   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    2.1596    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    2.8092    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    2.3962    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118    0.7966    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    4.4444    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    5.0510   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    5.4291   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782    5.0148    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    3.1995   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114    4.5841   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 21 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 35 33  1  0  0  0  0
 55 46  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  3 62  1  0  0  0  0
  3 63  1  0  0  0  0
  4 64  1  0  0  0  0
  4 65  1  0  0  0  0
  5 66  1  0  0  0  0
  5 67  1  0  0  0  0
  6 68  1  0  0  0  0
  6 69  1  0  0  0  0
  7 70  1  0  0  0  0
  7 71  1  0  0  0  0
  8 72  1  0  0  0  0
  8 73  1  0  0  0  0
  9 74  1  0  0  0  0
 10 75  1  0  0  0  0
 11 76  1  0  0  0  0
 11 77  1  0  0  0  0
 12 78  1  0  0  0  0
 12 79  1  0  0  0  0
 13 80  1  0  0  0  0
 13 81  1  0  0  0  0
 14 82  1  0  0  0  0
 14 83  1  0  0  0  0
 15 84  1  0  0  0  0
 15 85  1  0  0  0  0
 16 86  1  0  0  0  0
 16 87  1  0  0  0  0
 17 88  1  0  0  0  0
 17 89  1  0  0  0  0
 21 90  1  6  0  0  0
 22 91  1  0  0  0  0
 22 92  1  0  0  0  0
 26 93  1  0  0  0  0
 26 94  1  0  0  0  0
 27 95  1  0  0  0  0
 27 96  1  0  0  0  0
 28 97  1  0  0  0  0
 28 98  1  0  0  0  0
 29 99  1  0  0  0  0
 29100  1  0  0  0  0
 30101  1  0  0  0  0
 30102  1  0  0  0  0
 31103  1  0  0  0  0
 31104  1  0  0  0  0
 32105  1  0  0  0  0
 32106  1  0  0  0  0
 33107  1  1  0  0  0
 34108  1  0  0  0  0
 34109  1  0  0  0  0
 35110  1  1  0  0  0
 36111  1  0  0  0  0
 36112  1  0  0  0  0
 37113  1  0  0  0  0
 37114  1  0  0  0  0
 38115  1  0  0  0  0
 38116  1  0  0  0  0
 39117  1  0  0  0  0
 39118  1  0  0  0  0
 40119  1  0  0  0  0
 40120  1  0  0  0  0
 41121  1  0  0  0  0
 41122  1  0  0  0  0
 42123  1  0  0  0  0
 42124  1  0  0  0  0
 43125  1  0  0  0  0
 43126  1  0  0  0  0
 43127  1  0  0  0  0
 44128  1  0  0  0  0
 44129  1  0  0  0  0
 46130  1  6  0  0  0
 48131  1  1  0  0  0
 49132  1  0  0  0  0
 49133  1  0  0  0  0
 50134  1  0  0  0  0
 51135  1  1  0  0  0
 52136  1  0  0  0  0
 53137  1  6  0  0  0
 54138  1  0  0  0  0
 55139  1  6  0  0  0
 56140  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H84O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-28-32-42(49)55-39(36-54-46-45(52)44(51)43(50)40(34-47)56-46)35-53-41(48)31-27-24-20-22-26-30-38-33-37(38)29-25-21-10-8-6-4-2/h14-15,37-40,43-47,50-52H,3-13,16-36H2,1-2H3/b15-14-/t37-,38+,39-,40-,43-,44+,45-,46+/m1/s1

> <INCHI_KEY>
ZKVQYSXDKQXNEC-BOFHXVAVSA-N

> <FORMULA>
C46H84O10

> <MOLECULAR_WEIGHT>
797.168

> <EXACT_MASS>
796.606448905

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
94.32610293050222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-({8-[(1S,2R)-2-octylcyclopropyl]octanoyl}oxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
8.90

> <JCHEM_LOGP>
11.314354764666666

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200206016280394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21085705828492

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223250415

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
222.32680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-({8-[(1S,2R)-2-octylcyclopropyl]octanoyl}oxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl (9Z)-octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0010862 (GL-1)

     RDKit          3D

140141  0  0  0  0  0  0  0  0999 V2000
    3.5216   -1.4249    6.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952   -2.3855    5.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603   -3.6529    5.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -4.5629    4.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383   -5.8588    3.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381   -5.5804    3.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9425   -6.8457    3.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805   -6.5156    2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -5.7333    3.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6694   -4.5466    3.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -3.8570    2.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -2.5606    2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.7576    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7152   -1.3097    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573   -0.4847   -0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209   -1.1981   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691   -0.3378   -2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    0.1777   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.4135   -4.6562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.2744   -3.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.6800   -4.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6847    3.0664   -4.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917    3.9339   -3.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303    5.2240   -3.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    5.6290   -4.7291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440    6.1145   -2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    7.3066   -2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741    6.7651   -3.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    6.0372   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    5.4863   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538    4.7897   -0.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033    4.1493   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    3.5099    0.2495 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3939    2.4646    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299    2.0640    0.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6912    1.3484   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -0.0955   -0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -0.9182   -2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -2.3520   -1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4644   -3.2581   -2.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368   -4.6524   -2.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -5.1744   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -6.6041   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575    1.6412   -3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.4217   -2.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052    2.2559   -1.9852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1126    1.6401   -0.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9101    2.4444    0.3371 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0846    2.1873    1.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136    0.8477    1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8277    3.9069    0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5220    4.3254   -0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8191    4.4016   -0.9284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0738    4.4614   -0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8456    3.4984   -2.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5093    4.1992   -3.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.7940    6.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.7750    5.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.9485    7.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325   -2.6359    5.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -1.8605    4.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211   -4.0979    6.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452   -3.3174    4.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498   -3.9828    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -4.7916    4.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726   -6.5383    3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0705   -6.3425    4.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549   -4.9273    4.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -5.0142    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -7.4673    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -7.4501    4.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -7.5439    2.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -6.2222    1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -6.1828    4.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -3.9698    4.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.3324    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5503   -3.4934    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.9548    3.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -2.8394    2.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580   -0.8355    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -2.2819    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4254   -2.1166    0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964   -0.5995    1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554   -0.1005   -1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    0.4313   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -2.1534   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -1.4529   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4740   -2.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -0.9811   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1204    1.0236   -4.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    3.0194   -5.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    3.4450   -5.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    6.5414   -2.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7500    5.6269   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926    7.9265   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    7.8247   -3.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    7.6527   -3.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037    6.1090   -3.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1529    5.1671   -1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    6.6919   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447    4.7868   -2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    6.3139   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    5.4890   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    4.0325   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    3.3819   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661    4.8838   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    4.1311    0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    2.2747    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685    2.5040    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4311    1.6397    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    1.8153   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673    1.3683   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.5395   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899   -0.1686   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7674   -0.5332   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096   -0.9914   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3793   -2.2834   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -2.6390   -0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -3.2346   -3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -2.9139   -3.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020   -5.3072   -3.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8241   -4.6213   -1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8097   -4.5697   -0.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   -5.1726   -1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -7.1618   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9487   -6.6168   -0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -7.0373   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6774    0.5593   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1744    1.8726   -4.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4749    1.5189   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0076    2.1596    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0501    2.8092    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664    2.3962    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6118    0.7966    2.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0615    4.4444    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    5.0510   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5260    5.4291   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9782    5.0148    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9249    3.1995   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6114    4.5841   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 21 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 48 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 35 33  1  0
 55 46  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  3 63  1  0
  4 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  0
  6 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  0
 10 75  1  0
 11 76  1  0
 11 77  1  0
 12 78  1  0
 12 79  1  0
 13 80  1  0
 13 81  1  0
 14 82  1  0
 14 83  1  0
 15 84  1  0
 15 85  1  0
 16 86  1  0
 16 87  1  0
 17 88  1  0
 17 89  1  0
 21 90  1  6
 22 91  1  0
 22 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  0
 27 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 29100  1  0
 30101  1  0
 30102  1  0
 31103  1  0
 31104  1  0
 32105  1  0
 32106  1  0
 33107  1  1
 34108  1  0
 34109  1  0
 35110  1  1
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 38115  1  0
 38116  1  0
 39117  1  0
 39118  1  0
 40119  1  0
 40120  1  0
 41121  1  0
 41122  1  0
 42123  1  0
 42124  1  0
 43125  1  0
 43126  1  0
 43127  1  0
 44128  1  0
 44129  1  0
 46130  1  6
 48131  1  1
 49132  1  0
 49133  1  0
 50134  1  0
 51135  1  1
 52136  1  0
 53137  1  6
 54138  1  0
 55139  1  6
 56140  1  0
M  END
Download

PDB for NP0010862 (GL-1)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       3.522  -1.425   6.259  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.095  -2.385   5.242  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.260  -3.653   5.136  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.876  -4.563   4.113  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.138  -5.859   3.928  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.738  -5.580   3.479  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.943  -6.846   3.249  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.481  -6.516   2.792  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.199  -5.733   3.780  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.669  -4.547   3.570  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.521  -3.857   2.296  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.748  -2.561   2.584  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.502  -1.758   1.350  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.715  -1.310   0.611  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.357  -0.485  -0.604  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.521  -1.198  -1.619  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.169  -0.338  -2.784  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.289   0.178  -3.565  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.587  -0.414  -4.656  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.056   1.274  -3.206  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.096   1.680  -4.083  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.685   3.066  -4.599  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.592   3.934  -3.458  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.130   5.224  -3.582  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.776   5.629  -4.729  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.044   6.114  -2.413  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.129   7.307  -2.710  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.274   6.765  -3.002  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.803   6.037  -1.790  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.194   5.486  -2.144  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.654   4.790  -0.871  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.003   4.149  -1.086  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.379   3.510   0.250  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.394   2.465   0.758  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.730   2.064   0.210  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.691   1.348  -1.120  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.072  -0.096  -0.854  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.063  -0.918  -2.117  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.442  -2.352  -1.710  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.464  -3.258  -2.894  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.837  -4.652  -2.470  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.838  -5.174  -1.496  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.176  -6.604  -1.057  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.457   1.641  -3.499  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.688   2.422  -2.400  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.005   2.256  -1.985  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.113   1.640  -0.749  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.910   2.444   0.337  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.085   2.187   1.290  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.114   0.848   1.670  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.828   3.907   0.070  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.522   4.325  -0.247  0.00  0.00           O+0
HETATM   53  C   UNK     0      -6.819   4.402  -0.928  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.074   4.461  -0.296  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.846   3.498  -2.112  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.509   4.199  -3.281  0.00  0.00           O+0
HETATM   57  H   UNK     0       4.306  -0.794   6.708  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.762  -0.775   5.774  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.018  -1.948   7.096  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.133  -2.636   5.598  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.169  -1.861   4.268  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.221  -4.098   6.144  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.245  -3.317   4.836  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.950  -3.983   3.160  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.933  -4.792   4.397  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.673  -6.538   3.232  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.071  -6.343   4.929  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.255  -4.927   4.234  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.781  -5.014   2.529  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.408  -7.467   2.474  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.864  -7.450   4.175  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.978  -7.544   2.797  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.522  -6.222   1.751  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.353  -6.183   4.778  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.220  -3.970   4.352  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.996  -4.332   1.492  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.550  -3.493   1.993  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.272  -1.955   3.348  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.241  -2.839   2.995  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.058  -0.836   1.660  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.177  -2.282   0.642  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.425  -2.117   0.363  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.296  -0.600   1.272  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.255  -0.101  -1.125  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.829   0.431  -0.207  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.947  -2.153  -1.933  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.466  -1.453  -1.124  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.535   0.474  -2.475  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.465  -0.981  -3.465  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.120   1.024  -4.990  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.661   3.019  -5.011  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.406   3.445  -5.329  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.072   6.541  -2.201  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.750   5.627  -1.474  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.093   7.926  -1.812  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.512   7.825  -3.612  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.929   7.653  -3.213  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.304   6.109  -3.886  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.153   5.167  -1.534  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.862   6.692  -0.910  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.145   4.787  -2.978  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.882   6.314  -2.404  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.675   5.489  -0.022  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.884   4.032  -0.643  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.956   3.382  -1.888  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.766   4.884  -1.398  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.931   4.131   0.979  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.475   2.275   0.194  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.268   2.504   1.865  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.431   1.640   0.964  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.376   1.815  -1.862  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.667   1.368  -1.544  0.00  0.00           H+0
HETATM  113  H   UNK     0       4.352  -0.540  -0.140  0.00  0.00           H+0
HETATM  114  H   UNK     0       6.090  -0.169  -0.422  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.767  -0.533  -2.869  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.010  -0.991  -2.493  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.379  -2.283  -1.160  0.00  0.00           H+0
HETATM  118  H   UNK     0       4.643  -2.639  -0.980  0.00  0.00           H+0
HETATM  119  H   UNK     0       4.447  -3.235  -3.369  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.216  -2.914  -3.638  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.902  -5.307  -3.362  0.00  0.00           H+0
HETATM  122  H   UNK     0       6.824  -4.621  -1.922  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.810  -4.570  -0.563  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.829  -5.173  -1.924  0.00  0.00           H+0
HETATM  125  H   UNK     0       5.548  -7.162  -1.938  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.949  -6.617  -0.284  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.211  -7.037  -0.689  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.677   0.559  -3.272  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.174   1.873  -4.338  0.00  0.00           H+0
HETATM  130  H   UNK     0      -6.475   1.519  -2.704  0.00  0.00           H+0
HETATM  131  H   UNK     0      -5.008   2.160   0.936  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.050   2.809   2.189  0.00  0.00           H+0
HETATM  133  H   UNK     0      -8.066   2.396   0.784  0.00  0.00           H+0
HETATM  134  H   UNK     0      -6.612   0.797   2.538  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.061   4.444   1.036  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.633   5.051  -0.938  0.00  0.00           H+0
HETATM  137  H   UNK     0      -6.526   5.429  -1.238  0.00  0.00           H+0
HETATM  138  H   UNK     0      -7.978   5.015   0.524  0.00  0.00           H+0
HETATM  139  H   UNK     0      -7.925   3.200  -2.278  0.00  0.00           H+0
HETATM  140  H   UNK     0      -5.611   4.584  -3.124  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8   70   71                                             
CONECT    8    7    9   72   73                                             
CONECT    9    8   10   74                                                  
CONECT   10    9   11   75                                                  
CONECT   11   10   12   76   77                                             
CONECT   12   11   13   78   79                                             
CONECT   13   12   14   80   81                                             
CONECT   14   13   15   82   83                                             
CONECT   15   14   16   84   85                                             
CONECT   16   15   17   86   87                                             
CONECT   17   16   18   88   89                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   44   90                                             
CONECT   22   21   23   91   92                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   93   94                                             
CONECT   27   26   28   95   96                                             
CONECT   28   27   29   97   98                                             
CONECT   29   28   30   99  100                                             
CONECT   30   29   31  101  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31   33  105  106                                             
CONECT   33   32   34   35  107                                             
CONECT   34   33   35  108  109                                             
CONECT   35   34   36   33  110                                             
CONECT   36   35   37  111  112                                             
CONECT   37   36   38  113  114                                             
CONECT   38   37   39  115  116                                             
CONECT   39   38   40  117  118                                             
CONECT   40   39   41  119  120                                             
CONECT   41   40   42  121  122                                             
CONECT   42   41   43  123  124                                             
CONECT   43   42  125  126  127                                             
CONECT   44   21   45  128  129                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   55  130                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   51  131                                             
CONECT   49   48   50  132  133                                             
CONECT   50   49  134                                                       
CONECT   51   48   52   53  135                                             
CONECT   52   51  136                                                       
CONECT   53   51   54   55  137                                             
CONECT   54   53  138                                                       
CONECT   55   53   56   46  139                                             
CONECT   56   55  140                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   11                                                            
CONECT   78   12                                                            
CONECT   79   12                                                            
CONECT   80   13                                                            
CONECT   81   13                                                            
CONECT   82   14                                                            
CONECT   83   14                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   16                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   17                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   29                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   36                                                            
CONECT  113   37                                                            
CONECT  114   37                                                            
CONECT  115   38                                                            
CONECT  116   38                                                            
CONECT  117   39                                                            
CONECT  118   39                                                            
CONECT  119   40                                                            
CONECT  120   40                                                            
CONECT  121   41                                                            
CONECT  122   41                                                            
CONECT  123   42                                                            
CONECT  124   42                                                            
CONECT  125   43                                                            
CONECT  126   43                                                            
CONECT  127   43                                                            
CONECT  128   44                                                            
CONECT  129   44                                                            
CONECT  130   46                                                            
CONECT  131   48                                                            
CONECT  132   49                                                            
CONECT  133   49                                                            
CONECT  134   50                                                            
CONECT  135   51                                                            
CONECT  136   52                                                            
CONECT  137   53                                                            
CONECT  138   54                                                            
CONECT  139   55                                                            
CONECT  140   56                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  282    0
END
Download

3D PDB for NP0010862 (GL-1)

Download
SMILES for NP0010862 (GL-1)
[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Download
INCHI for NP0010862 (GL-1)
InChI=1S/C46H84O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-28-32-42(49)55-39(36-54-46-45(52)44(51)43(50)40(34-47)56-46)35-53-41(48)31-27-24-20-22-26-30-38-33-37(38)29-25-21-10-8-6-4-2/h14-15,37-40,43-47,50-52H,3-13,16-36H2,1-2H3/b15-14-/t37-,38+,39-,40-,43-,44+,45-,46+/m1/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
8-(2-Octylcyclopropyl)octanoate (S)-2-[[(Z)-9-octadecenoyl]oxy]-3-(a-D-glucopyranosyloxy)propyl esterGenerator
8-(2-Octylcyclopropyl)octanoate (S)-2-[[(Z)-9-octadecenoyl]oxy]-3-(alpha-D-glucopyranosyloxy)propyl esterGenerator
8-(2-Octylcyclopropyl)octanoate (S)-2-[[(Z)-9-octadecenoyl]oxy]-3-(α-D-glucopyranosyloxy)propyl esterGenerator
8-(2-Octylcyclopropyl)octanoic acid (S)-2-[[(Z)-9-octadecenoyl]oxy]-3-(a-D-glucopyranosyloxy)propyl esterGenerator
8-(2-Octylcyclopropyl)octanoic acid (S)-2-[[(Z)-9-octadecenoyl]oxy]-3-(α-D-glucopyranosyloxy)propyl esterGenerator
(2S)-1-{[8-(2-octylcyclopropyl)octanoyl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl (9Z)-octadec-9-enoic acidGenerator
Chemical FormulaC46H84O10
Average Mass797.1680 Da
Monoisotopic Mass796.60645 Da
IUPAC Name(2S)-1-({8-[(1S,2R)-2-octylcyclopropyl]octanoyl}oxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl (9Z)-octadec-9-enoate
Traditional Name(2S)-1-({8-[(1S,2R)-2-octylcyclopropyl]octanoyl}oxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl (9Z)-octadec-9-enoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCCC1CC1CCCCCCCC
InChI Identifier
InChI=1S/C46H84O10/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-23-28-32-42(49)55-39(36-54-46-45(52)44(51)43(50)40(34-47)56-46)35-53-41(48)31-27-24-20-22-26-30-38-33-37(38)29-25-21-10-8-6-4-2/h14-15,37-40,43-47,50-52H,3-13,16-36H2,1-2H3/b15-14-/t37?,38?,39-,40-,43-,44+,45-,46+/m1/s1
InChI KeyZKVQYSXDKQXNEC-BOFHXVAVSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
LactobacillusNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.9ALOGPS
logP11.31ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area151.98 ŲChemAxon
Rotatable Bond Count39ChemAxon
Refractivity222.33 m³·mol⁻¹ChemAxon
Polarizability94.33 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA009173  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78443507  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102311597  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References