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Showing NP-Card for Somamide B (NP0003698)

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Record Information
Version2.0
Created at2020-12-09 00:52:42 UTC
Updated at2021-07-15 16:47:08 UTC
NP-MRD IDNP0003698
Secondary Accession NumbersNone
Natural Product Identification
Common NameSomamide B
Provided ByNPAtlasNPAtlas Logo
Description Somamide B is found in Lyngbya majuscula and Lyngbya majuscula x Schizothrix sp.. Based on a literature review very few articles have been published on (2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]pentanediimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0003698 (Somamide B)


  Mrv1652307012117473D          

128131  0  0  0  0            999 V2000
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    1.7860   -2.9786    1.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.6398    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.4739    2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.3713    1.5599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5401   -0.2887    1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -0.6670    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -1.1818   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9411    2.0876    0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3826    0.4477    0.5719 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4331    0.0701   -0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0003698 (Somamide B)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    3.8396   -4.2370    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -4.4317   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -3.8135    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.9786    1.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.6398    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.4739    2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0003698 (Somamide B)


  Mrv1652307012117473D          

128131  0  0  0  0            999 V2000
    3.8396   -4.2370    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2294    6.3525   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7111    6.2397   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1486    7.3779   -2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596    5.0352   -2.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3167    3.9337   -2.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500    0.8036    1.0867 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642    0.8041    2.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7519   -0.2386    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9968   -0.4734    0.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655   -1.1163   -0.6746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7945   -2.4878   -0.7518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7384   -3.3580    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540   -4.2240    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4893   -5.1017    1.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334   -5.1548    2.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5276   -4.3077    2.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6635   -3.4239    1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -1.1487   -0.7448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465   -1.6919    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -1.8031    1.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5515   -2.3387   -0.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9060   -2.6407   -2.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4953   -1.5212   -2.8343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1602   -0.4827   -1.9636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1627    0.1043   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -3.4612    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890   -4.1918    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0508   -5.3937   -0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -5.2103    0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -3.5484    1.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -3.9065   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   -5.0875   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188   -3.4776    2.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.3380    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713    0.1480    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014   -1.1976    1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530    1.0186    2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    0.8575    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342    2.2350    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    2.9991    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    3.9742   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    2.5299   -2.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169   -0.4607   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598   -1.2597   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8439   -2.6891   -2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439   -3.3439   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393   -3.9897   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6163   -2.4567   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2967   -1.2633   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092   -2.7714    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688    1.4734    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458    0.4725   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672   -1.0122   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    0.5892   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7463    2.1384   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3738    3.1563   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078    4.3463   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990    5.5546   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8187    5.1086    1.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0003698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H62N8O12/c1-7-12-36(57)48-31(19-21-35(47)56)41(60)52-39-26(5)66-46(65)38(25(3)4)51-42(61)33(23-28-15-17-29(55)18-16-28)53(6)45(64)34(24-27-13-10-9-11-14-27)54-37(58)22-20-32(44(54)63)50-40(59)30(8-2)49-43(39)62/h8-11,13-18,25-26,31-34,37-39,55,58H,7,12,19-24H2,1-6H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,59)(H,51,61)(H,52,60)/b30-8-/t26-,31+,32+,33+,34+,37-,38+,39+/m1/s1

> <INCHI_KEY>
QNGONASSDVVIFN-UAMDCIPZSA-N

> <FORMULA>
C46H62N8O12

> <MOLECULAR_WEIGHT>
919.046

> <EXACT_MASS>
918.448719468

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69320476709402

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,5S,8S,11R,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamidopentanediamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
0.1826225606666665

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.5628356711878

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499788025786577

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4623782272355763

> <JCHEM_POLAR_SURFACE_AREA>
295.9699999999999

> <JCHEM_REFRACTIVITY>
238.0694

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,5S,8S,11R,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamidopentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0003698 (Somamide B)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    3.8396   -4.2370    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284   -4.4317   -0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -3.8135    0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.9786    1.6514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349   -1.6398    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -1.4739    2.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -0.3713    1.5599 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5401   -0.2887    1.4294 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -0.6670    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -1.1818   -0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9054   -0.4517    0.5684 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2822    0.8729    1.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9411    2.0876    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6402    2.2239   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    2.9845   -2.0498 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7606    1.6494   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6207   -0.8199   -0.6058 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0003698 (Somamide 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       3.840  -4.237   0.329  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.428  -4.432  -0.080  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.412  -3.813   0.573  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.786  -2.979   1.651  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.535  -1.640   1.989  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.573  -1.474   2.860  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.146  -0.371   1.560  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.540  -0.289   1.429  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.426  -0.667   0.402  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.050  -1.182  -0.660  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.905  -0.452   0.568  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.282   0.873   1.090  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.941   2.088   0.328  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.640   2.224  -0.964  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.138   2.985  -2.050  0.00  0.00           N+0
HETATM   16  O   UNK     0       7.761   1.649  -1.158  0.00  0.00           O+0
HETATM   17  N   UNK     0       6.621  -0.820  -0.606  0.00  0.00           N+0
HETATM   18  C   UNK     0       7.722  -1.701  -0.546  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.060  -2.159   0.581  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.501  -2.115  -1.730  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.629  -3.060  -1.318  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.542  -2.347  -0.344  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.383   0.448   0.572  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.433   0.070  -0.862  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.054   0.512   1.052  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.660   1.432   1.705  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.806   1.467   2.964  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.364   2.522   0.954  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.354   3.590   0.597  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.020   4.729  -0.171  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.470   4.060   1.755  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.447   3.038   1.766  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.809   2.773   1.595  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.629   3.303   2.426  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.422   1.932   0.538  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.438   2.816  -0.191  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.856   3.999  -0.823  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.792   5.227  -0.215  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.229   6.353  -0.825  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.711   6.240  -2.094  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.149   7.378  -2.696  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.760   5.035  -2.723  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.317   3.934  -2.112  0.00  0.00           C+0
HETATM   44  N   UNK     0      -5.150   0.804   1.087  0.00  0.00           N+0
HETATM   45  C   UNK     0      -5.264   0.804   2.563  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.752  -0.239   0.352  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.997  -0.473   0.601  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.165  -1.116  -0.675  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.795  -2.488  -0.752  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.738  -3.358   0.389  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.654  -4.224   0.496  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.489  -5.102   1.536  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.433  -5.155   2.547  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.528  -4.308   2.474  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.664  -3.424   1.397  0.00  0.00           C+0
HETATM   56  N   UNK     0      -3.724  -1.149  -0.745  0.00  0.00           N+0
HETATM   57  C   UNK     0      -2.747  -1.692   0.067  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.562  -1.803   1.306  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.552  -2.339  -0.648  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.906  -2.641  -2.086  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.495  -1.521  -2.834  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.160  -0.483  -1.964  0.00  0.00           C+0
HETATM   63  O   UNK     0      -4.163   0.104  -2.724  0.00  0.00           O+0
HETATM   64  N   UNK     0      -1.120  -3.461   0.109  0.00  0.00           N+0
HETATM   65  C   UNK     0       0.089  -4.192   0.093  0.00  0.00           C+0
HETATM   66  O   UNK     0      -0.051  -5.394  -0.444  0.00  0.00           O+0
HETATM   67  H   UNK     0       4.288  -5.210   0.608  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.962  -3.548   1.162  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.379  -3.906  -0.593  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.242  -5.088  -0.918  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.419  -3.478   2.432  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.967   0.338   2.522  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.071   0.148   2.281  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.201  -1.198   1.388  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.953   1.019   2.175  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.415   0.858   1.223  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.834   2.235   0.214  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.253   2.999   0.928  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.881   3.974  -1.858  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.051   2.530  -2.976  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.317  -0.461  -1.533  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.960  -1.260  -2.254  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.844  -2.689  -2.413  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.244  -3.344  -2.194  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.239  -3.990  -0.864  0.00  0.00           H+0
HETATM   86  H   UNK     0      11.616  -2.457  -0.641  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.297  -1.263  -0.376  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.409  -2.771   0.657  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.869   1.473   0.615  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.446   0.473  -1.306  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.467  -1.012  -1.005  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.260   0.589  -1.377  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.746   2.138  -0.019  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.374   3.156  -0.153  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.408   4.346  -1.151  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.299   5.555  -0.302  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.895   5.125   0.386  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.819   5.109   1.628  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.113   3.905   2.684  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.388   3.425   1.899  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.178   3.681   2.577  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.647   1.602  -0.190  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.231   3.155   0.530  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.998   2.223  -0.970  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.205   5.344   0.785  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.222   7.283  -0.269  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.714   8.018  -3.259  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.348   4.951  -3.728  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.357   2.979  -2.606  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.306   1.098   3.031  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.035   1.564   2.890  0.00  0.00           H+0
HETATM  112  H   UNK     0      -5.607  -0.139   2.980  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.576  -0.634  -1.645  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.882  -2.316  -1.020  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.377  -2.951  -1.673  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.879  -4.250  -0.282  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.624  -5.765   1.585  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.353  -5.819   3.375  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.257  -4.347   3.254  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.565  -2.833   1.439  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.840  -1.498  -0.676  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.494  -3.580  -2.108  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.926  -2.906  -2.575  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.732  -0.979  -3.459  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.233  -1.900  -3.570  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.437   0.288  -1.725  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.187  -0.220  -3.659  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.829  -3.865   0.833  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   23   72                                             
CONECT    8    7    9   73                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17   74                                             
CONECT   12   11   13   75   76                                             
CONECT   13   12   14   77   78                                             
CONECT   14   13   15   16                                                  
CONECT   15   14   79   80                                                  
CONECT   16   14                                                            
CONECT   17   11   18   81                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   82   83                                             
CONECT   21   20   22   84   85                                             
CONECT   22   21   86   87   88                                             
CONECT   23    7   24   25   89                                             
CONECT   24   23   90   91   92                                             
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   93                                             
CONECT   29   28   30   31   94                                             
CONECT   30   29   95   96   97                                             
CONECT   31   29   98   99  100                                             
CONECT   32   28   33  101                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   44  102                                             
CONECT   36   35   37  103  104                                             
CONECT   37   36   38   43                                                  
CONECT   38   37   39  105                                                  
CONECT   39   38   40  106                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40  107                                                       
CONECT   42   40   43  108                                                  
CONECT   43   42   37  109                                                  
CONECT   44   35   45   46                                                  
CONECT   45   44  110  111  112                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   56  113                                             
CONECT   49   48   50  114  115                                             
CONECT   50   49   51   55                                                  
CONECT   51   50   52  116                                                  
CONECT   52   51   53  117                                                  
CONECT   53   52   54  118                                                  
CONECT   54   53   55  119                                                  
CONECT   55   54   50  120                                                  
CONECT   56   48   57   62                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   64  121                                             
CONECT   60   59   61  122  123                                             
CONECT   61   60   62  124  125                                             
CONECT   62   61   63   56  126                                             
CONECT   63   62  127                                                       
CONECT   64   59   65  128                                                  
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   11                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   17                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   45                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   59                                                            
CONECT  122   60                                                            
CONECT  123   60                                                            
CONECT  124   61                                                            
CONECT  125   61                                                            
CONECT  126   62                                                            
CONECT  127   63                                                            
CONECT  128   64                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  262    0
END
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3D PDB for NP0003698 (Somamide B)

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SMILES for NP0003698 (Somamide B)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N(C(=O)[C@@]([H])(N2C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
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INCHI for NP0003698 (Somamide B)
InChI=1S/C46H62N8O12/c1-7-12-36(57)48-31(19-21-35(47)56)41(60)52-39-26(5)66-46(65)38(25(3)4)51-42(61)33(23-28-15-17-29(55)18-16-28)53(6)45(64)34(24-27-13-10-9-11-14-27)54-37(58)22-20-32(44(54)63)50-40(59)30(8-2)49-43(39)62/h8-11,13-18,25-26,31-34,37-39,55,58H,7,12,19-24H2,1-6H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,59)(H,51,61)(H,52,60)/b30-8-/t26-,31+,32+,33+,34+,37-,38+,39+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2S)-N-[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-Benzyl-15-ethylidene-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]pentanediimidateGenerator
Chemical FormulaC46H62N8O12
Average Mass919.0460 Da
Monoisotopic Mass918.44872 Da
IUPAC Name(2S)-N-[(2S,5S,8S,11R,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamidopentanediamide
Traditional Name(2S)-N-[(2S,5S,8S,11R,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamidopentanediamide
CAS Registry NumberNot Available
SMILES
CCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)\C(NC1=O)=C\C)C2=O)C(C)C
InChI Identifier
InChI=1S/C46H62N8O12/c1-7-12-36(57)48-31(19-21-35(47)56)41(60)52-39-26(5)66-46(65)38(25(3)4)51-42(61)33(23-28-15-17-29(55)18-16-28)53(6)45(64)34(24-27-13-10-9-11-14-27)54-37(58)22-20-32(44(54)63)50-40(59)30(8-2)49-43(39)62/h8-11,13-18,25-26,31-34,37-39,55,58H,7,12,19-24H2,1-6H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,59)(H,51,61)(H,52,60)/b30-8-/t26-,31+,32+,33+,34+,37-,38+,39+/m1/s1
InChI KeyQNGONASSDVVIFN-UAMDCIPZSA-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 majusculaNPAtlas
Lyngbya majuscula x Schizothrix sp.-
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
logP2.03ALOGPS
logP0.18ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area295.97 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity238.07 m³·mol⁻¹ChemAxon
Polarizability94.69 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001551  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23310529  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23657292  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References