Np mrd loader

Showing NP-Card for Largamide B (NP0006524)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2020-12-09 03:31:01 UTC
Updated at2021-07-15 16:55:03 UTC
NP-MRD IDNP0006524
Secondary Accession NumbersNone
Natural Product Identification
Common NameLargamide B
Provided ByNPAtlasNPAtlas Logo
Description Largamide B is found in Lyngbya confervoides and Oscillatoria sp.. Based on a literature review very few articles have been published on 3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-5,8,11,14-tetrahydroxy-15-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbut-2-en-1-ylidene)amino]-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0006524 (Largamide B)


  Mrv1652307012119053D          

127129  0  0  0  0            999 V2000
   -4.4205   -6.1833   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -4.8616   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -3.8890   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -4.1842   -1.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -3.2853   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -3.3549    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.2268   -1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2362   -2.5667   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.2448   -1.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -1.6848   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.5653    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.3606   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5071    0.4317   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.4672   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.2186    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    1.3263   -1.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4501    1.2007   -2.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2767    1.9804   -3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    1.3620   -4.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    2.0534   -5.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    3.3737   -5.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    4.0552   -6.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.9783   -4.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    3.2977   -4.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    1.1236   -1.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    1.5560   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    2.1771    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.3697    0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8317    1.0334    1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    0.2673    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -0.1357    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764   -0.1473    3.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717    0.0410    4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -0.6001    5.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    0.8576    4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.6380   -0.9425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7234   -0.7776   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    0.6648   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    0.5479    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1620    1.2384   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.0650    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.3268    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.9216    2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.1336    1.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9052    0.9426    1.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5144    2.2707    0.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5840    3.2694    1.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9152    3.5184    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    4.4883    3.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725    4.6964    4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    3.9227    5.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    4.1116    6.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107    2.9324    4.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    2.7417    3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.4179    1.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -2.0678    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -2.4147    2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -2.4494    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6994   -1.9789    0.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5927   -2.3526   -0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7474   -3.8125   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2163   -4.6439    0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5274   -4.2991   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -1.9023   -0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.6633   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -2.2235   -3.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -6.0207   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -6.8332   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -6.7124   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -4.7170   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -5.1726   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.2854   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.3878   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.8810   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -3.6247   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.7921   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4671    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.9791   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4075   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.5208   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    0.1269   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.3332   -4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.5839   -5.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    3.6030   -6.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    5.0133   -5.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    3.8156   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    0.5713   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    2.4815    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.3943    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -0.7985    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    0.0587    6.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350   -0.6531    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -1.6305    5.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211    0.8782    5.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959    0.4086    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    1.9105    3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    1.2180   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -0.9090   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -1.1033   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743   -1.4918   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    1.7204   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835   -0.0884    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068    0.4934   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.4195    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.5948   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.6624   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1907   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.1073    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.9758    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    0.5711    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    2.6443    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    2.1661   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    3.0461    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    4.2547    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    5.0571    2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    5.4708    5.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5861    3.5865    7.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785    2.3613    5.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    1.9770    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -1.9370    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -3.5456    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910   -0.8616    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425   -2.3354    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342   -1.9354   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211   -1.9306   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5179   -4.0129   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.8645   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 58 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65  3  1  0  0  0  0
 24 18  1  0  0  0  0
 54 48  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  2 70  1  0  0  0  0
  4 71  1  0  0  0  0
  7 72  1  1  0  0  0
  8 73  1  0  0  0  0
  8 74  1  0  0  0  0
  8 75  1  0  0  0  0
  9 76  1  0  0  0  0
 12 77  1  1  0  0  0
 13 78  1  0  0  0  0
 16 79  1  1  0  0  0
 17 80  1  0  0  0  0
 17 81  1  0  0  0  0
 19 82  1  0  0  0  0
 20 83  1  0  0  0  0
 22 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  0  0  0  0
 25 87  1  0  0  0  0
 28 88  1  6  0  0  0
 29 89  1  0  0  0  0
 32 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 36 97  1  6  0  0  0
 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 37100  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 38103  1  0  0  0  0
 39104  1  1  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
 44108  1  6  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 49115  1  0  0  0  0
 50116  1  0  0  0  0
 52117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  0  0  0  0
 55120  1  0  0  0  0
 58121  1  6  0  0  0
 59122  1  0  0  0  0
 59123  1  0  0  0  0
 60124  1  0  0  0  0
 60125  1  0  0  0  0
 63126  1  0  0  0  0
 64127  1  0  0  0  0
M  END
Download

3D MOL for NP0006524 (Largamide B)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -4.4205   -6.1833   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -4.8616   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -3.8890   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -4.1842   -1.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -3.2853   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -3.3549    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.2268   -1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2362   -2.5667   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.2448   -1.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -1.6848   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.5653    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.3606   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5071    0.4317   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.4672   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.2186    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    1.3263   -1.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4501    1.2007   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767    1.9804   -3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    1.3620   -4.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    2.0534   -5.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    3.3737   -5.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    4.0552   -6.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.9783   -4.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    3.2977   -4.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    1.1236   -1.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    1.5560   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    2.1771    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.3697    0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8317    1.0334    1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    0.2673    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -0.1357    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764   -0.1473    3.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717    0.0410    4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -0.6001    5.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    0.8576    4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.6380   -0.9425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7234   -0.7776   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    0.6648   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    0.5479    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1620    1.2384   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.0650    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.3268    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.9216    2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.1336    1.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9052    0.9426    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.2707    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840    3.2694    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152    3.5184    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    4.4883    3.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725    4.6964    4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    3.9227    5.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    4.1116    6.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107    2.9324    4.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    2.7417    3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.4179    1.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -2.0678    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -2.4147    2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -2.4494    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6994   -1.9789    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5927   -2.3526   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474   -3.8125   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2163   -4.6439    0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5274   -4.2991   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -1.9023   -0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.6633   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -2.2235   -3.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -6.0207   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -6.8332   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -6.7124   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -4.7170   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -5.1726   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.2854   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.3878   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.8810   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -3.6247   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.7921   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4671    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.9791   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4075   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.5208   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    0.1269   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.3332   -4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.5839   -5.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    3.6030   -6.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    5.0133   -5.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    3.8156   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    0.5713   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    2.4815    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.3943    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -0.7985    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    0.0587    6.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350   -0.6531    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -1.6305    5.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211    0.8782    5.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959    0.4086    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    1.9105    3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    1.2180   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -0.9090   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -1.1033   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743   -1.4918   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    1.7204   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835   -0.0884    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068    0.4934   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.4195    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.5948   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.6624   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1907   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.1073    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.9758    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    0.5711    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    2.6443    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    2.1661   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    3.0461    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    4.2547    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    5.0571    2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    5.4708    5.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5861    3.5865    7.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785    2.3613    5.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    1.9770    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -1.9370    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -3.5456    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910   -0.8616    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425   -2.3354    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342   -1.9354   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211   -1.9306   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5179   -4.0129   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.8645   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 36 38  1  0
 12 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 58 64  1  0
 64 65  1  0
 65 66  2  0
 65  3  1  0
 24 18  1  0
 54 48  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  4 71  1  0
  7 72  1  1
  8 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 12 77  1  1
 13 78  1  0
 16 79  1  1
 17 80  1  0
 17 81  1  0
 19 82  1  0
 20 83  1  0
 22 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 28 88  1  6
 29 89  1  0
 32 90  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  6
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  1
 40105  1  0
 40106  1  0
 40107  1  0
 44108  1  6
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 49115  1  0
 50116  1  0
 52117  1  0
 53118  1  0
 54119  1  0
 55120  1  0
 58121  1  6
 59122  1  0
 59123  1  0
 60124  1  0
 60125  1  0
 63126  1  0
 64127  1  0
M  END
Download

3D SDF for NP0006524 (Largamide B)


  Mrv1652307012119053D          

127129  0  0  0  0            999 V2000
   -4.4205   -6.1833   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -4.8616   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -3.8890   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -4.1842   -1.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -3.2853   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -3.3549    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.2268   -1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2362   -2.5667   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.2448   -1.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -1.6848   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.5653    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.3606   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5071    0.4317   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.4672   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.2186    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    1.3263   -1.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4501    1.2007   -2.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2767    1.9804   -3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    1.3620   -4.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    2.0534   -5.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    3.3737   -5.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    4.0552   -6.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.9783   -4.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    3.2977   -4.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    1.1236   -1.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    1.5560   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    2.1771    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.3697    0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8317    1.0334    1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    0.2673    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -0.1357    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764   -0.1473    3.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717    0.0410    4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -0.6001    5.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    0.8576    4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.6380   -0.9425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7234   -0.7776   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    0.6648   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    0.5479    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1620    1.2384   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.0650    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.3268    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.9216    2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.1336    1.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9052    0.9426    1.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5144    2.2707    0.9665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5840    3.2694    1.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9152    3.5184    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    4.4883    3.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725    4.6964    4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    3.9227    5.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    4.1116    6.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107    2.9324    4.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    2.7417    3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.4179    1.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -2.0678    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -2.4147    2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -2.4494    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6994   -1.9789    0.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5927   -2.3526   -0.4289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7474   -3.8125   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2163   -4.6439    0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5274   -4.2991   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -1.9023   -0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.6633   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -2.2235   -3.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -6.0207   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -6.8332   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -6.7124   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -4.7170   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -5.1726   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.2854   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.3878   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.8810   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -3.6247   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.7921   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4671    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.9791   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4075   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.5208   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    0.1269   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.3332   -4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.5839   -5.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    3.6030   -6.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    5.0133   -5.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    3.8156   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    0.5713   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    2.4815    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.3943    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -0.7985    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    0.0587    6.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350   -0.6531    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -1.6305    5.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211    0.8782    5.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959    0.4086    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    1.9105    3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    1.2180   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -0.9090   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -1.1033   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743   -1.4918   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    1.7204   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835   -0.0884    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068    0.4934   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.4195    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.5948   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.6624   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1907   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.1073    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.9758    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    0.5711    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    2.6443    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    2.1661   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    3.0461    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    4.2547    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    5.0571    2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    5.4708    5.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5861    3.5865    7.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785    2.3613    5.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    1.9770    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -1.9370    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -3.5456    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910   -0.8616    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425   -2.3354    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342   -1.9354   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211   -1.9306   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5179   -4.0129   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.8645   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 58 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 65  3  1  0  0  0  0
 24 18  1  0  0  0  0
 54 48  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  2 70  1  0  0  0  0
  4 71  1  0  0  0  0
  7 72  1  1  0  0  0
  8 73  1  0  0  0  0
  8 74  1  0  0  0  0
  8 75  1  0  0  0  0
  9 76  1  0  0  0  0
 12 77  1  1  0  0  0
 13 78  1  0  0  0  0
 16 79  1  1  0  0  0
 17 80  1  0  0  0  0
 17 81  1  0  0  0  0
 19 82  1  0  0  0  0
 20 83  1  0  0  0  0
 22 84  1  0  0  0  0
 23 85  1  0  0  0  0
 24 86  1  0  0  0  0
 25 87  1  0  0  0  0
 28 88  1  6  0  0  0
 29 89  1  0  0  0  0
 32 90  1  0  0  0  0
 34 91  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 36 97  1  6  0  0  0
 37 98  1  0  0  0  0
 37 99  1  0  0  0  0
 37100  1  0  0  0  0
 38101  1  0  0  0  0
 38102  1  0  0  0  0
 38103  1  0  0  0  0
 39104  1  1  0  0  0
 40105  1  0  0  0  0
 40106  1  0  0  0  0
 40107  1  0  0  0  0
 44108  1  6  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 49115  1  0  0  0  0
 50116  1  0  0  0  0
 52117  1  0  0  0  0
 53118  1  0  0  0  0
 54119  1  0  0  0  0
 55120  1  0  0  0  0
 58121  1  6  0  0  0
 59122  1  0  0  0  0
 59123  1  0  0  0  0
 60124  1  0  0  0  0
 60125  1  0  0  0  0
 63126  1  0  0  0  0
 64127  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H61N7O13/c1-8-32-41(60)49-33(20-21-37(57)58)42(61)50-34(11-9-10-28-12-16-30(54)17-13-28)46(65)66-27(7)39(45(64)47-26(6)40(59)48-32)53-43(62)35(23-29-14-18-31(55)19-15-29)51-44(63)38(25(4)5)52-36(56)22-24(2)3/h8,12-19,22,25-27,33-35,38-39,54-55H,9-11,20-21,23H2,1-7H3,(H,47,64)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,52,56)(H,53,62)(H,57,58)/b32-8-/t26-,27+,33+,34-,35-,38-,39-/m0/s1

> <INCHI_KEY>
DEWDCJOBKUWRLJ-XZRXEPBESA-N

> <FORMULA>
C46H61N7O13

> <MOLECULAR_WEIGHT>
920.03

> <EXACT_MASS>
919.432735052

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
97.21705394907526

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.912905708333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.408548550567042

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.945586843884111

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440817459756837

> <JCHEM_POLAR_SURFACE_AREA>
307.76

> <JCHEM_REFRACTIVITY>
239.0793000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0006524 (Largamide B)

     RDKit          3D

127129  0  0  0  0  0  0  0  0999 V2000
   -4.4205   -6.1833   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0863   -4.8616   -2.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6607   -3.8890   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -4.1842   -1.1375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -3.2853   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -3.3549    0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967   -2.2268   -1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2362   -2.5667   -3.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -2.2448   -1.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -1.6848   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1243   -2.5653    0.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.3606   -0.0109 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5071    0.4317   -0.8267 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884    0.4672   -0.5772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -0.2186    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    1.3263   -1.3932 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4501    1.2007   -2.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767    1.9804   -3.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3352    1.3620   -4.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1364    2.0534   -5.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    3.3737   -5.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6604    4.0552   -6.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    3.9783   -4.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    3.2977   -4.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934    1.1236   -1.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523    1.5560   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    2.1771    0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3887    1.3697    0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8317    1.0334    1.4577 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0794    0.2673    2.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -0.1357    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3764   -0.1473    3.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717    0.0410    4.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156   -0.6001    5.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5558    0.8576    4.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1292    0.6380   -0.9425 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7234   -0.7776   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6349    0.6648   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843    0.5479    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1620    1.2384   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.0650    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.3268    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8035    0.9216    2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8756   -0.1336    1.2395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9052    0.9426    1.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.2707    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840    3.2694    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9152    3.5184    2.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2997    4.4883    3.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6725    4.6964    4.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    3.9227    5.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    4.1116    6.5825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3107    2.9324    4.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9258    2.7417    3.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.4179    1.7523 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4533   -2.0678    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0194   -2.4147    2.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -2.4494    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6994   -1.9789    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5927   -2.3526   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7474   -3.8125   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2163   -4.6439    0.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5274   -4.2991   -1.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -1.9023   -0.7426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.6633   -1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7530   -2.2235   -3.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3127   -6.0207   -3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5097   -6.8332   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -6.7124   -3.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9645   -4.7170   -3.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4051   -5.1726   -0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557   -1.2854   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433   -2.3878   -3.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.8810   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4846   -3.6247   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -2.7921   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4671    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.9791   -1.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.4075   -1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910    1.5208   -3.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4882    0.1269   -3.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6023    0.3332   -4.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    1.5839   -5.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497    3.6030   -6.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    5.0133   -5.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    3.8156   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319    0.5713   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7674    2.4815    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.3943    1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5471   -0.7985    4.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7047    0.0587    6.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350   -0.6531    6.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -1.6305    5.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2211    0.8782    5.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959    0.4086    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2637    1.9105    3.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    1.2180   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5186   -0.9090   -2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -1.1033   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5743   -1.4918   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8377    1.7204   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9835   -0.0884    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1068    0.4934   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143    1.4195    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.5948   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359    0.6624   -1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    2.1907   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128   -0.1073    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0162    0.9758    2.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8641    0.5711    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    2.6443    1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4303    2.1661   -0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5116    3.0461    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227    4.2547    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5259    5.0571    2.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    5.4708    5.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5861    3.5865    7.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0785    2.3613    5.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4257    1.9770    2.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -1.9370    2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978   -3.5456    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6910   -0.8616    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425   -2.3354    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342   -1.9354   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6211   -1.9306   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5179   -4.0129   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7271   -0.8645   -0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  3
 33 34  1  0
 33 35  1  0
 28 36  1  0
 36 37  1  0
 36 38  1  0
 12 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 44 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 58 64  1  0
 64 65  1  0
 65 66  2  0
 65  3  1  0
 24 18  1  0
 54 48  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  2 70  1  0
  4 71  1  0
  7 72  1  1
  8 73  1  0
  8 74  1  0
  8 75  1  0
  9 76  1  0
 12 77  1  1
 13 78  1  0
 16 79  1  1
 17 80  1  0
 17 81  1  0
 19 82  1  0
 20 83  1  0
 22 84  1  0
 23 85  1  0
 24 86  1  0
 25 87  1  0
 28 88  1  6
 29 89  1  0
 32 90  1  0
 34 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  6
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  1
 40105  1  0
 40106  1  0
 40107  1  0
 44108  1  6
 45109  1  0
 45110  1  0
 46111  1  0
 46112  1  0
 47113  1  0
 47114  1  0
 49115  1  0
 50116  1  0
 52117  1  0
 53118  1  0
 54119  1  0
 55120  1  0
 58121  1  6
 59122  1  0
 59123  1  0
 60124  1  0
 60125  1  0
 63126  1  0
 64127  1  0
M  END
Download

PDB for NP0006524 (Largamide 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      -4.420  -6.183  -2.861  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.086  -4.862  -2.734  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.661  -3.889  -1.910  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.506  -4.184  -1.137  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.488  -3.285  -0.782  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.007  -3.355   0.380  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.897  -2.227  -1.652  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.236  -2.567  -3.117  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.464  -2.245  -1.503  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.361  -1.685  -0.521  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.124  -2.565   0.066  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.560  -0.361  -0.011  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.507   0.432  -0.827  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.888   0.467  -0.577  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.381  -0.219   0.340  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.807   1.326  -1.393  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.450   1.201  -2.820  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.277   1.980  -3.770  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.362  -4.388  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.136   2.053  -5.284  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.863   3.374  -5.554  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.660   4.055  -6.444  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.790   3.978  -4.920  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.990   3.298  -4.029  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.193   1.124  -1.147  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.952   1.556  -0.060  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.309   2.177   0.852  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.389   1.370   0.113  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.832   1.033   1.458  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.079   0.267   2.370  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.916  -0.136   1.924  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.376  -0.147   3.701  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.372   0.041   4.502  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.316  -0.600   5.905  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.556   0.858   4.162  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.129   0.638  -0.943  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.723  -0.778  -1.190  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.635   0.665  -0.698  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.584   0.548   0.312  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.162   1.238  -0.901  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.450   0.065   1.238  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.587   0.327   1.868  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.804   0.922   2.960  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.876  -0.134   1.240  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.905   0.943   1.527  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.514   2.271   0.967  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.584   3.269   1.251  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.915   3.518   2.641  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.300   4.488   3.389  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.673   4.696   4.703  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.670   3.923   5.266  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.062   4.112   6.582  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.311   2.932   4.536  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.926   2.742   3.232  0.00  0.00           C+0
HETATM   55  N   UNK     0      -4.223  -1.418   1.752  0.00  0.00           N+0
HETATM   56  C   UNK     0      -5.453  -2.068   1.689  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.019  -2.415   2.800  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.258  -2.449   0.505  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.699  -1.979   0.703  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.593  -2.353  -0.429  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.747  -3.813  -0.594  0.00  0.00           C+0
HETATM   62  O   UNK     0      -8.216  -4.644   0.171  0.00  0.00           O+0
HETATM   63  O   UNK     0      -9.527  -4.299  -1.654  0.00  0.00           O+0
HETATM   64  N   UNK     0      -5.787  -1.902  -0.743  0.00  0.00           N+0
HETATM   65  C   UNK     0      -5.404  -2.663  -1.887  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.753  -2.224  -3.054  0.00  0.00           O+0
HETATM   67  H   UNK     0      -3.313  -6.021  -3.037  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.510  -6.833  -1.996  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.765  -6.712  -3.767  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.965  -4.717  -3.363  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.405  -5.173  -0.804  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.356  -1.285  -1.362  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.343  -2.388  -3.770  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.028  -1.881  -3.482  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.485  -3.625  -3.229  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.032  -2.792  -2.295  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.143  -0.467   0.964  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.106   0.979  -1.609  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.547   2.408  -1.072  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.391   1.521  -3.034  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.488   0.127  -3.184  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.602   0.333  -4.230  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.973   1.584  -5.783  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.450   3.603  -6.905  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.586   5.013  -5.136  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.150   3.816  -3.548  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.732   0.571  -1.891  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.767   2.482   0.020  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.779   1.394   1.778  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.547  -0.799   4.157  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.705   0.059   6.536  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.335  -0.653   6.305  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.944  -1.631   5.824  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.221   0.878   5.097  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.096   0.409   3.329  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.264   1.911   3.969  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.993   1.218  -1.901  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.519  -0.909  -2.277  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.817  -1.103  -0.640  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.574  -1.492  -0.997  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.838   1.720  -0.356  0.00  0.00           H+0
HETATM  102  H   UNK     0       9.983  -0.088   0.011  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.107   0.493  -1.694  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.014   1.420   0.817  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.166   1.595  -0.588  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.136   0.662  -1.823  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.598   2.191  -1.165  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.713  -0.107   0.142  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.016   0.976   2.646  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.864   0.571   1.093  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.553   2.644   1.317  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.430   2.166  -0.141  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.512   3.046   0.642  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.223   4.255   0.825  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.526   5.057   2.899  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.163   5.471   5.247  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.586   3.587   7.295  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.079   2.361   5.025  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.426   1.977   2.682  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.422  -1.937   2.259  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.298  -3.546   0.361  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.691  -0.862   0.757  0.00  0.00           H+0
HETATM  123  H   UNK     0      -8.143  -2.335   1.653  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.234  -1.935  -1.406  0.00  0.00           H+0
HETATM  125  H   UNK     0      -9.621  -1.931  -0.278  0.00  0.00           H+0
HETATM  126  H   UNK     0     -10.518  -4.013  -1.639  0.00  0.00           H+0
HETATM  127  H   UNK     0      -5.727  -0.865  -0.815  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3   70                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5   71                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   72                                             
CONECT    8    7   73   74   75                                             
CONECT    9    7   10   76                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39   77                                             
CONECT   13   12   14   78                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25   79                                             
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   82                                                  
CONECT   20   19   21   83                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   84                                                       
CONECT   23   21   24   85                                                  
CONECT   24   23   18   86                                                  
CONECT   25   16   26   87                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   88                                             
CONECT   29   28   30   89                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   90                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   91   92   93                                             
CONECT   35   33   94   95   96                                             
CONECT   36   28   37   38   97                                             
CONECT   37   36   98   99  100                                             
CONECT   38   36  101  102  103                                             
CONECT   39   12   40   41  104                                             
CONECT   40   39  105  106  107                                             
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   55  108                                             
CONECT   45   44   46  109  110                                             
CONECT   46   45   47  111  112                                             
CONECT   47   46   48  113  114                                             
CONECT   48   47   49   54                                                  
CONECT   49   48   50  115                                                  
CONECT   50   49   51  116                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  117                                                       
CONECT   53   51   54  118                                                  
CONECT   54   53   48  119                                                  
CONECT   55   44   56  120                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   64  121                                             
CONECT   59   58   60  122  123                                             
CONECT   60   59   61  124  125                                             
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61  126                                                       
CONECT   64   58   65  127                                                  
CONECT   65   64   66    3                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    2                                                            
CONECT   71    4                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    8                                                            
CONECT   76    9                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   46                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   47                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
CONECT  126   63                                                            
CONECT  127   64                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  258    0
END
Download

3D PDB for NP0006524 (Largamide B)

Download
SMILES for NP0006524 (Largamide B)
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H]
Download
INCHI for NP0006524 (Largamide B)
InChI=1S/C46H61N7O13/c1-8-32-41(60)49-33(20-21-37(57)58)42(61)50-34(11-9-10-28-12-16-30(54)17-13-28)46(65)66-27(7)39(45(64)47-26(6)40(59)48-32)53-43(62)35(23-29-14-18-31(55)19-15-29)51-44(63)38(25(4)5)52-36(56)22-24(2)3/h8,12-19,22,25-27,33-35,38-39,54-55H,9-11,20-21,23H2,1-7H3,(H,47,64)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,52,56)(H,53,62)(H,57,58)/b32-8-/t26-,27+,33+,34-,35-,38-,39-/m0/s1
Download
View in JSmolView NMR Assignments
Synonyms
ValueSource
3-[(3S,6R,9Z,12S,15S,16R)-9-Ethylidene-5,8,11,14-tetrahydroxy-15-{[(2S)-1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxy-3-methylbut-2-en-1-ylidene)amino]-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoateGenerator
Chemical FormulaC46H61N7O13
Average Mass920.0300 Da
Monoisotopic Mass919.43274 Da
IUPAC Name3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid
Traditional Name3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-(3-methylbut-2-enamido)butanamido]propanamido]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
C\C=C1/NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](NC(=O)C=C(C)C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@@H](CCC(O)=O)NC1=O
InChI Identifier
InChI=1S/C46H61N7O13/c1-8-32-41(60)49-33(20-21-37(57)58)42(61)50-34(11-9-10-28-12-16-30(54)17-13-28)46(65)66-27(7)39(45(64)47-26(6)40(59)48-32)53-43(62)35(23-29-14-18-31(55)19-15-29)51-44(63)38(25(4)5)52-36(56)22-24(2)3/h8,12-19,22,25-27,33-35,38-39,54-55H,9-11,20-21,23H2,1-7H3,(H,47,64)(H,48,59)(H,49,60)(H,50,61)(H,51,63)(H,52,56)(H,53,62)(H,57,58)/b32-8-/t26-,27+,33+,34-,35-,38-,39-/m0/s1
InChI KeyDEWDCJOBKUWRLJ-XZRXEPBESA-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
Lyngbya confervoides-
Oscillatoria sp.NPAtlas
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
logP1.85ALOGPS
logP1.91ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area307.76 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity239.08 m³·mol⁻¹ChemAxon
Polarizability97.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001244  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID17242212  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16083535  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References