Np mrd loader

Showing NP-Card for Enteridinine B (NP0005095)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 02:26:21 UTC
Updated at2021-07-15 16:51:02 UTC
NP-MRD IDNP0005095
Secondary Accession NumbersNone
Natural Product Identification
Common NameEnteridinine B
Provided ByNPAtlasNPAtlas Logo
Description Enteridinine B is found in Enteridium, Enteridium lycoperdon and Reticularia lycoperdon. Based on a literature review very few articles have been published on (2R,4R,5R,6S)-5-{[(2R,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]Undecan-2-yl]propanoate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0005095 (Enteridinine B)


  Mrv1652307012118003D          

125129  0  0  0  0            999 V2000
  -10.0239    1.5925   -3.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0191    1.5431   -2.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7813    1.4002   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6029    2.5339   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8769    1.4204   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1247    2.7349   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    0.2398   -0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1588    0.3848    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246   -0.6140    1.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9934   -0.0745    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    1.0381    1.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4373    1.6429    0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521    2.0114   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.6388    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -0.5777    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.9765    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.0377   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502    0.0047    1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0981   -0.9035    0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7059   -2.1941    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.2337   -0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9600   -0.6935   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.1830   -0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7559    0.3464   -1.9186 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9109   -0.6277   -1.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8964   -0.4171   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9084    0.3982   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1700   -0.1572   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973    0.7529   -0.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3685    0.1878    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3412   -0.6376    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062    1.2962    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9620   -0.5562   -1.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7425   -1.5927   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9380   -1.1588   -2.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5864   -1.6375   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   -0.2700   -2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.2536    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7764    0.0596    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -0.3472    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.3074   -1.6053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2588    0.3028   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.1777   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.7394    2.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8704    0.7240    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.5312    3.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0031   -1.5284    3.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.9602    2.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3999   -0.3874    3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -1.7637    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5693   -2.9355    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -2.2132    0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2990   -2.9366    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7752   -1.0154   -0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9038   -0.9954    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9816    2.0418   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2606    0.5442   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6125    2.1767   -4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.5087   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737    0.7383   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4347    0.5321   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5734    2.2935   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5202    1.4194    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543    3.5428   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    2.7666   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    2.8098    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429    0.2695   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    1.8328    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    2.5617    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    2.3612   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.1131   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    2.7526   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -0.9694    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0126    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.3914    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.9245    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.3208   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.8470   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.2110   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.1166   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    1.3951   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.6569   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.5671   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878   -1.3843   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -1.1803   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788    1.7431   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    0.8308    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   -0.5107    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683   -0.1712    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0502   -1.6786    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6326    1.6313   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    0.1550   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3158   -1.1831    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4770   -2.0236   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -1.1488   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754   -2.7323   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   -1.4874   -4.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    1.3472    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636   -0.8098    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707    0.9924    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891   -0.1496    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.4023   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.7883   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.4368   -3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.0972   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    1.6197    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.2826    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.5097    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.0192    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.3634    4.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -1.6480    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -2.0627    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302   -1.1306    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    0.5371    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -0.2089    4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059   -1.3766   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -3.4534   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -3.7119    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -2.7561    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9649   -2.8909   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983   -3.8862    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396   -1.0901   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9169   -0.8740    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7694   -0.3182    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9698   -2.0238    1.4099 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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  1  0  0  0  0
 25 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
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54  7  1  0  0  0  0
 48  9  1  0  0  0  0
 43 17  1  0  0  0  0
 40 23  1  0  0  0  0
 37 28  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  6  0  0  0
  4 62  1  0  0  0  0
  5 63  1  1  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  6  0  0  0
 11 68  1  1  0  0  0
 12 69  1  1  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 17 73  1  6  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 76  1  1  0  0  0
 20 77  1  0  0  0  0
 21 78  1  1  0  0  0
 23 79  1  1  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  1  0  0  0
 28 85  1  1  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 92  1  6  0  0  0
 34 93  1  0  0  0  0
 35 94  1  1  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 38 98  1  6  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 41102  1  6  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 44106  1  1  0  0  0
 45107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 46110  1  1  0  0  0
 47111  1  0  0  0  0
 48112  1  6  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 50116  1  6  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 52120  1  6  0  0  0
 53121  1  0  0  0  0
 54122  1  6  0  0  0
 55123  1  0  0  0  0
 55124  1  0  0  0  0
 55125  1  0  0  0  0
M  END
Download

3D MOL for NP0005095 (Enteridinine B)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
  -10.0239    1.5925   -3.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0191    1.5431   -2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7813    1.4002   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6029    2.5339   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8769    1.4204   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1247    2.7349   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    0.2398   -0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1588    0.3848    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246   -0.6140    1.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9934   -0.0745    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    1.0381    1.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4373    1.6429    0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521    2.0114   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.6388    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -0.5777    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.9765    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.0377   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502    0.0047    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -0.9035    0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7059   -2.1941    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.2337   -0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9600   -0.6935   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.1830   -0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7559    0.3464   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.6277   -1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964   -0.4171   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9084    0.3982   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1700   -0.1572   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973    0.7529   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3685    0.1878    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3412   -0.6376    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062    1.2962    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9620   -0.5562   -1.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7425   -1.5927   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9380   -1.1588   -2.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5864   -1.6375   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   -0.2700   -2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.2536    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7764    0.0596    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -0.3472    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.3074   -1.6053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2588    0.3028   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.1777   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.7394    2.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8704    0.7240    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.5312    3.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0031   -1.5284    3.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.9602    2.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3999   -0.3874    3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -1.7637    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5693   -2.9355    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -2.2132    0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2990   -2.9366    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7752   -1.0154   -0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9038   -0.9954    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9816    2.0418   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2606    0.5442   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6125    2.1767   -4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.5087   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737    0.7383   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4347    0.5321   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5734    2.2935   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5202    1.4194    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543    3.5428   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    2.7666   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    2.8098    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429    0.2695   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    1.8328    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    2.5617    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    2.3612   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.1131   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    2.7526   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -0.9694    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0126    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.3914    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.9245    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.3208   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.8470   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.2110   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.1166   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    1.3951   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.6569   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.5671   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878   -1.3843   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -1.1803   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788    1.7431   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    0.8308    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   -0.5107    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683   -0.1712    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0502   -1.6786    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6326    1.6313   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    0.1550   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3158   -1.1831    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4770   -2.0236   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -1.1488   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754   -2.7323   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   -1.4874   -4.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    1.3472    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636   -0.8098    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707    0.9924    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891   -0.1496    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.4023   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.7883   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.4368   -3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.0972   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    1.6197    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.2826    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.5097    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.0192    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.3634    4.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -1.6480    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -2.0627    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302   -1.1306    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    0.5371    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -0.2089    4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059   -1.3766   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -3.4534   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -3.7119    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -2.7561    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9649   -2.8909   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983   -3.8862    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396   -1.0901   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9169   -0.8740    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7694   -0.3182    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9698   -2.0238    1.4099 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 26 38  1  0
 38 39  1  0
 38 40  1  0
 21 41  1  0
 41 42  1  0
 41 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  9 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  7  1  0
 48  9  1  0
 43 17  1  0
 40 23  1  0
 37 28  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  6
  4 62  1  0
  5 63  1  1
  6 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  6
 11 68  1  1
 12 69  1  1
 13 70  1  0
 13 71  1  0
 13 72  1  0
 17 73  1  6
 18 74  1  0
 18 75  1  0
 19 76  1  1
 20 77  1  0
 21 78  1  1
 23 79  1  1
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  1
 28 85  1  1
 29 86  1  0
 29 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 33 92  1  6
 34 93  1  0
 35 94  1  1
 36 95  1  0
 36 96  1  0
 36 97  1  0
 38 98  1  6
 39 99  1  0
 39100  1  0
 39101  1  0
 41102  1  6
 42103  1  0
 42104  1  0
 42105  1  0
 44106  1  1
 45107  1  0
 45108  1  0
 45109  1  0
 46110  1  1
 47111  1  0
 48112  1  6
 49113  1  0
 49114  1  0
 49115  1  0
 50116  1  6
 51117  1  0
 51118  1  0
 51119  1  0
 52120  1  6
 53121  1  0
 54122  1  6
 55123  1  0
 55124  1  0
 55125  1  0
M  END
Download

3D SDF for NP0005095 (Enteridinine B)


  Mrv1652307012118003D          

125129  0  0  0  0            999 V2000
  -10.0239    1.5925   -3.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0191    1.5431   -2.6150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7813    1.4002   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6029    2.5339   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8769    1.4204   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1247    2.7349   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    0.2398   -0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1588    0.3848    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246   -0.6140    1.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9934   -0.0745    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    1.0381    1.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4373    1.6429    0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521    2.0114   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.6388    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -0.5777    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.9765    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.0377   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502    0.0047    1.0856 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0981   -0.9035    0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7059   -2.1941    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.2337   -0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9600   -0.6935   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.1830   -0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7559    0.3464   -1.9186 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9109   -0.6277   -1.9749 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8964   -0.4171   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9084    0.3982   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1700   -0.1572   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973    0.7529   -0.2510 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3685    0.1878    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3412   -0.6376    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062    1.2962    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9620   -0.5562   -1.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7425   -1.5927   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9380   -1.1588   -2.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5864   -1.6375   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   -0.2700   -2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.2536    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7764    0.0596    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -0.3472    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.3074   -1.6053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2588    0.3028   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.1777   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.7394    2.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8704    0.7240    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.5312    3.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0031   -1.5284    3.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.9602    2.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3999   -0.3874    3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -1.7637    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5693   -2.9355    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -2.2132    0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2990   -2.9366    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7752   -1.0154   -0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9038   -0.9954    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9816    2.0418   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2606    0.5442   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6125    2.1767   -4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.5087   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737    0.7383   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4347    0.5321   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5734    2.2935   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5202    1.4194    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543    3.5428   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    2.7666   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    2.8098    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429    0.2695   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    1.8328    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    2.5617    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    2.3612   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.1131   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    2.7526   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -0.9694    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0126    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.3914    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.9245    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.3208   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.8470   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.2110   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.1166   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    1.3951   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.6569   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.5671   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878   -1.3843   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -1.1803   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788    1.7431   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    0.8308    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   -0.5107    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683   -0.1712    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0502   -1.6786    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6326    1.6313   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    0.1550   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3158   -1.1831    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4770   -2.0236   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -1.1488   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754   -2.7323   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   -1.4874   -4.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    1.3472    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636   -0.8098    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707    0.9924    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891   -0.1496    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.4023   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.7883   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.4368   -3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.0972   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    1.6197    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.2826    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.5097    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.0192    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.3634    4.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -1.6480    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -2.0627    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302   -1.1306    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    0.5371    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -0.2089    4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059   -1.3766   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -3.4534   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -3.7119    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -2.7561    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9649   -2.8909   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983   -3.8862    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396   -1.0901   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9169   -0.8740    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7694   -0.3182    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9698   -2.0238    1.4099 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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  1  0  0  0  0
 25 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
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
  9 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54  7  1  0  0  0  0
 48  9  1  0  0  0  0
 43 17  1  0  0  0  0
 40 23  1  0  0  0  0
 37 28  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  6  0  0  0
  4 62  1  0  0  0  0
  5 63  1  1  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  6 66  1  0  0  0  0
  7 67  1  6  0  0  0
 11 68  1  1  0  0  0
 12 69  1  1  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 17 73  1  6  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 19 76  1  1  0  0  0
 20 77  1  0  0  0  0
 21 78  1  1  0  0  0
 23 79  1  1  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  1  0  0  0
 28 85  1  1  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 92  1  6  0  0  0
 34 93  1  0  0  0  0
 35 94  1  1  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 38 98  1  6  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 41102  1  6  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 44106  1  1  0  0  0
 45107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 46110  1  1  0  0  0
 47111  1  0  0  0  0
 48112  1  6  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 50116  1  6  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 51119  1  0  0  0  0
 52120  1  6  0  0  0
 53121  1  0  0  0  0
 54122  1  6  0  0  0
 55123  1  0  0  0  0
 55124  1  0  0  0  0
 55125  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]2(O[C@]([H])([C@@]([H])(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C5([H])[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H70O15/c1-12-26(41)17(2)34-18(3)32(43)21(6)40(54-34)22(7)33(44)19(4)35(55-40)20(5)38(46)53-30-15-27(42)36(24(9)49-30)52-29-14-13-28(23(8)48-29)51-31-16-39(11,47)37(45)25(10)50-31/h17-37,41-45,47H,12-16H2,1-11H3/t17-,18+,19+,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-,40-/m0/s1

> <INCHI_KEY>
CBKADAVICKKBON-VNWPRZSASA-N

> <FORMULA>
C40H70O15

> <MOLECULAR_WEIGHT>
790.985

> <EXACT_MASS>
790.471471554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.46372248246087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5R,6S)-5-{[(2R,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
3.5894450783333363

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.721729005215927

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.922442560174936

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8484599889162867

> <JCHEM_POLAR_SURFACE_AREA>
212.28999999999996

> <JCHEM_REFRACTIVITY>
194.7565000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4R,5R,6S)-5-{[(2R,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0005095 (Enteridinine B)

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
  -10.0239    1.5925   -3.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0191    1.5431   -2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7813    1.4002   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.6029    2.5339   -1.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8769    1.4204   -0.1202 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1247    2.7349   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9383    0.2398   -0.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1588    0.3848    1.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2246   -0.6140    1.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9934   -0.0745    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6301    1.0381    1.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4373    1.6429    0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9521    2.0114   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3692    0.6388    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -0.5777    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.9765    0.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    0.0377   -0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9502    0.0047    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981   -0.9035    0.7008 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7059   -2.1941    0.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103   -0.2337   -0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9600   -0.6935   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9874    0.1830   -0.6379 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7559    0.3464   -1.9186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -0.6277   -1.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964   -0.4171   -0.8512 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9084    0.3982   -1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1700   -0.1572   -1.1406 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9973    0.7529   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3685    0.1878    0.0001 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3412   -0.6376    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2062    1.2962    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9620   -0.5562   -1.1461 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7425   -1.5927   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9380   -1.1588   -2.0475 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5864   -1.6375   -3.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   -0.2700   -2.3319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.2536    0.2741 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7764    0.0596    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463   -0.3472    0.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -0.3074   -1.6053 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2588    0.3028   -2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.1777   -1.2969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469    0.7394    2.9547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8704    0.7240    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9765   -0.5312    3.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0031   -1.5284    3.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2158   -0.9602    2.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3999   -0.3874    3.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4634   -1.7637    0.3222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5693   -2.9355    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -2.2132    0.2454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2990   -2.9366    1.3469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7752   -1.0154   -0.0359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9038   -0.9954    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9816    2.0418   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2606    0.5442   -4.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6125    2.1767   -4.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4626    2.5087   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2737    0.7383   -2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4347    0.5321   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5734    2.2935   -1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5202    1.4194    0.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8543    3.5428   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2836    2.7666   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7058    2.8098    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3429    0.2695   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    1.8328    1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    2.5617    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168    2.3612   -1.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.1131   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    2.7526   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5586   -0.9694    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.0126    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4748   -0.3914    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.9245    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.3208   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026    0.8470   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.2110   -0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1361    0.1166   -2.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0913    1.3951   -2.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4636   -1.6569   -1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4052   -0.5671   -2.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2878   -1.3843   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1294   -1.1803   -0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0788    1.7431   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4864    0.8308    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   -0.5107    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5683   -0.1712    1.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0502   -1.6786    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6326    1.6313   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5936    0.1550   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3158   -1.1831    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4770   -2.0236   -1.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5753   -1.1488   -3.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7754   -2.7323   -3.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9574   -1.4874   -4.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0550    1.3472    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636   -0.8098    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707    0.9924    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9891   -0.1496    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.4023   -1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.7883   -3.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.4368   -3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    1.0972   -2.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520    1.6197    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -0.2826    3.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.5097    2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.0192    4.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2264   -0.3634    4.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727   -1.6480    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894   -2.0627    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2302   -1.1306    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    0.5371    3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1162   -0.2089    4.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2059   -1.3766   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753   -3.4534   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556   -3.7119    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -2.7561    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9649   -2.8909   -0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983   -3.8862    1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2396   -1.0901   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9169   -0.8740    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7694   -0.3182    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9698   -2.0238    1.4099 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  1
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 26 38  1  0
 38 39  1  0
 38 40  1  0
 21 41  1  0
 41 42  1  0
 41 43  1  0
 11 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
  9 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54  7  1  0
 48  9  1  0
 43 17  1  0
 40 23  1  0
 37 28  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  6
  4 62  1  0
  5 63  1  1
  6 64  1  0
  6 65  1  0
  6 66  1  0
  7 67  1  6
 11 68  1  1
 12 69  1  1
 13 70  1  0
 13 71  1  0
 13 72  1  0
 17 73  1  6
 18 74  1  0
 18 75  1  0
 19 76  1  1
 20 77  1  0
 21 78  1  1
 23 79  1  1
 24 80  1  0
 24 81  1  0
 25 82  1  0
 25 83  1  0
 26 84  1  1
 28 85  1  1
 29 86  1  0
 29 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 33 92  1  6
 34 93  1  0
 35 94  1  1
 36 95  1  0
 36 96  1  0
 36 97  1  0
 38 98  1  6
 39 99  1  0
 39100  1  0
 39101  1  0
 41102  1  6
 42103  1  0
 42104  1  0
 42105  1  0
 44106  1  1
 45107  1  0
 45108  1  0
 45109  1  0
 46110  1  1
 47111  1  0
 48112  1  6
 49113  1  0
 49114  1  0
 49115  1  0
 50116  1  6
 51117  1  0
 51118  1  0
 51119  1  0
 52120  1  6
 53121  1  0
 54122  1  6
 55123  1  0
 55124  1  0
 55125  1  0
M  END
Download

PDB for NP0005095 (Enteridinine B)

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     -10.024   1.593  -3.747  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.019   1.543  -2.615  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.781   1.400  -1.311  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.603   2.534  -1.230  0.00  0.00           O+0
HETATM    5  C   UNK     0      -8.877   1.420  -0.120  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.125   2.735  -0.088  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.938   0.240  -0.054  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.159   0.385   1.073  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.225  -0.614   1.252  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.993  -0.075   0.844  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.630   1.038   1.551  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.437   1.643   0.851  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.952   2.011  -0.566  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.369   0.639   0.567  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.673  -0.578   0.645  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.092   0.977   0.226  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.050   0.038  -0.063  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.950   0.005   1.086  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.098  -0.904   0.701  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.706  -2.194   0.443  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.710  -0.234  -0.536  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.960  -0.694  -0.806  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.987   0.183  -0.638  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.756   0.346  -1.919  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.911  -0.628  -1.975  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.896  -0.417  -0.851  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.908   0.398  -1.286  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.170  -0.157  -1.141  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.997   0.753  -0.251  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.368   0.188   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.341  -0.638   1.273  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.206   1.296   0.271  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.962  -0.556  -1.146  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.742  -1.593  -0.626  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.938  -1.159  -2.047  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.586  -1.638  -3.332  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.880  -0.270  -2.332  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.101   0.254   0.274  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.776   0.060   1.607  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.846  -0.347   0.337  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.689  -0.307  -1.605  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.259   0.303  -2.884  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.463   0.178  -1.297  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.347   0.739   2.955  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.870   0.724   3.345  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.976  -0.531   3.432  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.003  -1.528   3.447  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.216  -0.960   2.712  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.400  -0.387   3.461  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.463  -1.764   0.322  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.569  -2.936   0.536  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.892  -2.213   0.245  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.299  -2.937   1.347  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.775  -1.015  -0.036  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.904  -0.995   0.947  0.00  0.00           C+0
HETATM   56  H   UNK     0     -10.982   2.042  -3.389  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.261   0.544  -4.011  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.613   2.177  -4.568  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.463   2.509  -2.657  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.274   0.738  -2.762  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.435   0.532  -1.364  0.00  0.00           H+0
HETATM   62  H   UNK     0     -11.573   2.293  -1.352  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.520   1.419   0.784  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.854   3.543  -0.214  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.284   2.767  -0.781  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.706   2.810   0.959  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.343   0.270  -0.982  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.432   1.833   1.509  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.051   2.562   1.290  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.117   2.361  -1.203  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.420   1.113  -1.040  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.735   2.753  -0.425  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.559  -0.969   0.014  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.364   1.013   1.287  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.475  -0.391   2.009  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.885  -0.925   1.474  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.948  -2.321  -0.146  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.803   0.847  -0.218  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.648   1.211  -0.326  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.136   0.117  -2.820  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.091   1.395  -2.079  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.464  -1.657  -1.935  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.405  -0.567  -2.971  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.288  -1.384  -0.472  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.129  -1.180  -0.693  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.079   1.743  -0.742  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.486   0.831   0.744  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.312  -0.511   1.801  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.568  -0.171   1.949  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.050  -1.679   1.115  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.633   1.631  -0.572  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.594   0.155  -1.741  0.00  0.00           H+0
HETATM   93  H   UNK     0      14.316  -1.183   0.068  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.477  -2.024  -1.534  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.575  -1.149  -3.410  0.00  0.00           H+0
HETATM   96  H   UNK     0      12.775  -2.732  -3.243  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.957  -1.487  -4.221  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.055   1.347   0.083  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.464  -0.810   1.638  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.271   0.992   1.964  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.989  -0.150   2.359  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.553  -1.402  -1.853  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.469   0.788  -3.490  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.763  -0.437  -3.525  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.976   1.097  -2.590  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.752   1.620   3.569  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.427  -0.283   3.323  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.295   1.510   2.829  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.781   1.019   4.443  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.226  -0.363   4.523  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.573  -1.648   4.324  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.289  -2.063   2.799  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.230  -1.131   3.449  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.785   0.537   3.010  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.116  -0.209   4.523  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.206  -1.377  -0.711  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.375  -3.453  -0.446  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.156  -3.712   1.110  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.655  -2.756   1.097  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.965  -2.891  -0.632  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.198  -3.886   1.179  0.00  0.00           H+0
HETATM  122  H   UNK     0      -9.240  -1.090  -1.045  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.917  -0.874   0.475  0.00  0.00           H+0
HETATM  124  H   UNK     0      -9.769  -0.318   1.803  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.970  -2.024   1.410  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   61                                             
CONECT    4    3   62                                                       
CONECT    5    3    6    7   63                                             
CONECT    6    5   64   65   66                                             
CONECT    7    5    8   54   67                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   50   48                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   44   68                                             
CONECT   12   11   13   14   69                                             
CONECT   13   12   70   71   72                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   43   73                                             
CONECT   18   17   19   74   75                                             
CONECT   19   18   20   21   76                                             
CONECT   20   19   77                                                       
CONECT   21   19   22   41   78                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   40   79                                             
CONECT   24   23   25   80   81                                             
CONECT   25   24   26   82   83                                             
CONECT   26   25   27   38   84                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   37   85                                             
CONECT   29   28   30   86   87                                             
CONECT   30   29   31   32   33                                             
CONECT   31   30   88   89   90                                             
CONECT   32   30   91                                                       
CONECT   33   30   34   35   92                                             
CONECT   34   33   93                                                       
CONECT   35   33   36   37   94                                             
CONECT   36   35   95   96   97                                             
CONECT   37   35   28                                                       
CONECT   38   26   39   40   98                                             
CONECT   39   38   99  100  101                                             
CONECT   40   38   23                                                       
CONECT   41   21   42   43  102                                             
CONECT   42   41  103  104  105                                             
CONECT   43   41   17                                                       
CONECT   44   11   45   46  106                                             
CONECT   45   44  107  108  109                                             
CONECT   46   44   47   48  110                                             
CONECT   47   46  111                                                       
CONECT   48   46   49    9  112                                             
CONECT   49   48  113  114  115                                             
CONECT   50    9   51   52  116                                             
CONECT   51   50  117  118  119                                             
CONECT   52   50   53   54  120                                             
CONECT   53   52  121                                                       
CONECT   54   52   55    7  122                                             
CONECT   55   54  123  124  125                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   51                                                            
CONECT  120   52                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  258    0
END
Download

3D PDB for NP0005095 (Enteridinine B)

Download
SMILES for NP0005095 (Enteridinine B)
[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[C@]2(O[C@]([H])([C@@]([H])(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](O[H])(C([H])([H])[H])C5([H])[H])C([H])([H])C4([H])[H])[C@]([H])(O[H])C3([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])[H]
Download
INCHI for NP0005095 (Enteridinine B)
InChI=1S/C40H70O15/c1-12-26(41)17(2)34-18(3)32(43)21(6)40(54-34)22(7)33(44)19(4)35(55-40)20(5)38(46)53-30-15-27(42)36(24(9)49-30)52-29-14-13-28(23(8)48-29)51-31-16-39(11,47)37(45)25(10)50-31/h17-37,41-45,47H,12-16H2,1-11H3/t17-,18+,19+,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-,40-/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,4R,5R,6S)-5-{[(2R,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoic acidGenerator
Chemical FormulaC40H70O15
Average Mass790.9850 Da
Monoisotopic Mass790.47147 Da
IUPAC Name(2R,4R,5R,6S)-5-{[(2R,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
Traditional Name(2R,4R,5R,6S)-5-{[(2R,5R,6S)-5-{[(2R,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl (2S)-2-[(2S,3R,4S,5R,6S,8R,9R,10S,11S)-4,10-dihydroxy-8-[(2S,3S)-3-hydroxypentan-2-yl]-3,5,9,11-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]propanoate
CAS Registry NumberNot Available
SMILES
CC[C@H](O)[C@H](C)[C@H]1O[C@]2(O[C@H]([C@H](C)C(=O)O[C@@H]3C[C@@H](O)[C@@H](O[C@@H]4CC[C@@H](O[C@@H]5C[C@](C)(O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@H](C)O3)[C@H](C)[C@H](O)[C@H]2C)[C@@H](C)[C@@H](O)[C@H]1C
InChI Identifier
InChI=1S/C40H70O15/c1-12-26(41)17(2)34-18(3)32(43)21(6)40(54-34)22(7)33(44)19(4)35(55-40)20(5)38(46)53-30-15-27(42)36(24(9)49-30)52-29-14-13-28(23(8)48-29)51-31-16-39(11,47)37(45)25(10)50-31/h17-37,41-45,47H,12-16H2,1-11H3/t17-,18+,19+,20-,21-,22+,23-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35-,36-,37-,39-,40-/m0/s1
InChI KeyCBKADAVICKKBON-VNWPRZSASA-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
EnteridiumNPAtlas
Enteridium lycoperdonAmoebozoa
Reticularia lycoperdonLOTUS Database
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
logP1.63ALOGPS
logP3.59ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)12.92ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area212.29 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity194.76 m³·mol⁻¹ChemAxon
Polarizability87.46 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004720  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78440117  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584410  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References