NP-MRD: Showing NP-Card for Antillatoxin B (NP0003773)

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Record Information

Version

2.0

Created at

2020-12-09 00:55:57 UTC

Updated at

2021-07-15 16:47:20 UTC

NP-MRD ID

NP0003773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antillatoxin B

Provided By

NPAtlas

Description

Antillatoxin B is found in Lyngbya majuscula. Antillatoxin B was first documented in 2001 (PMID: 11473443). Based on a literature review very few articles have been published on (6S,9S,14R,15R)-5,11-dihydroxy-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadeca-4,10-diene-2,8-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117483D          

 88 89  0  0  0  0            999 V2000
   -1.5071   -4.1324    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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  4  6  1  0  0  0  0
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M  END

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
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    7.3302    0.7799    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -2.1830   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -0.7815   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.4363   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -0.4903    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.0303    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    2.2274    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    2.7514    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -0.6725   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615    3.0799    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    3.4590   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    2.8512    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -0.2429   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    2.8736   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1850    3.7550   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5774    1.4735    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3226    2.8891   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396    1.2497   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2613    0.5439   -3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9039   -0.3083   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8059    1.0846   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.8816   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -1.4665    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -3.0522    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.8299    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 13 22  1  0
 22 23  2  0
 22 24  1  0
 24 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  1  0
 30 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 36 35  1  1
 36 37  1  0
 36 38  1  0
 36 39  1  0
 29 40  1  0
 40 41  1  0
 40  2  1  0
 21 16  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  6 46  1  0
  7 47  1  6
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 13 54  1  1
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 15 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
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 21 63  1  0
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 25 65  1  0
 25 66  1  0
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 31 68  1  0
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 38 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  6
 41 86  1  0
 41 87  1  0
 41 88  1  0
M  END


  Mrv1652307012117483D          

 88 89  0  0  0  0            999 V2000
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   -1.0214   -2.9158    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -2.7343    1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5482   -2.2221    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8338   -1.0871    2.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7079   -1.0251    3.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6317   -2.8171   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.7015   -0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2573    0.3627   -0.5923 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5399    0.0179   -1.2574 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9919    3.5570   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    2.6211   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2412   -2.2910    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9814   -2.1672    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6820   -1.4705    3.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.0196    4.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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  4  5  2  0  0  0  0
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 32 33  1  0  0  0  0
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 33 35  2  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40  2  1  0  0  0  0
 21 16  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7 47  1  6  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  1  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 17 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 29 67  1  1  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 32 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
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 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 40 85  1  6  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
 41 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C1C([H])([H])C(=O)N([H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C(=O)O[C@@]([H])(C(=C(/[H])\C(=C(/[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H47N3O5/c1-21(19-33(6,7)8)17-23(3)30-24(4)22(2)18-28(37)35-25(5)32(40)36(9)27(31(39)34-20-29(38)41-30)16-15-26-13-11-10-12-14-26/h10-14,17,19,24-25,27,30H,2,15-16,18,20H2,1,3-9H3,(H,34,39)(H,35,37)/b21-19+,23-17+/t24-,25+,27+,30+/m1/s1

> <INCHI_KEY>
WBQWYSKGOKXFTF-OHAAWPAWSA-N

> <FORMULA>
C33H47N3O5

> <MOLECULAR_WEIGHT>
565.755

> <EXACT_MASS>
565.351571625

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31678320650333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.2679409323333335

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748657746455674

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.151257682752336

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5267084538171054

> <JCHEM_POLAR_SURFACE_AREA>
104.81000000000002

> <JCHEM_REFRACTIVITY>
162.23550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 89  0  0  0  0  0  0  0  0999 V2000
   -1.5071   -4.1324    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2119   -2.7167    3.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7079   -1.0251    3.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.0923    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6317   -2.8171   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.7015   -0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2573    0.3627   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    0.0179   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    1.2426   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2558    1.9828    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0189   -1.8261    0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1359    0.4363   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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  4  5  2  0
  4  6  1  0
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 41 88  1  0
M  END

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      -1.507  -4.132   0.536  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.021  -2.916   0.778  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.363  -2.734   1.193  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.548  -2.222   2.586  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.212  -2.717   3.483  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.495  -1.247   2.944  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.834  -1.087   2.491  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.708  -1.025   3.756  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.342  -2.092   1.567  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.459  -3.279   1.985  0.00  0.00           O+0
HETATM   11  N   UNK     0       3.732  -1.868   0.207  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.632  -2.817  -0.435  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.223  -0.702  -0.525  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.257   0.363  -0.592  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.540   0.018  -1.257  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.397   1.243  -1.204  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.341   2.158  -2.229  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.132   3.297  -2.189  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.992   3.557  -1.144  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.035   2.621  -0.118  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.247   1.481  -0.152  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.615  -1.072  -1.819  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.429  -1.270  -2.790  0.00  0.00           O+0
HETATM   24  N   UNK     0       1.248  -1.236  -2.111  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.183  -0.280  -1.953  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.176   0.429  -0.653  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.677   1.598  -0.690  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.325  -0.161   0.427  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.564  -0.482   0.940  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.582   0.600   0.742  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.256   1.983   1.239  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.702   0.380   0.115  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.778   1.320  -0.150  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.886   2.721   0.245  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.825   0.810  -0.840  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.023   1.602  -1.215  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.740   2.808  -2.047  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.980   1.831  -0.073  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.801   0.645  -2.166  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.019  -1.826   0.580  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.241  -2.291   1.389  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.841  -4.974   0.658  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.516  -4.356   0.226  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.864  -3.749   1.217  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.981  -2.167   0.472  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.161  -0.528   3.654  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.909  -0.037   2.080  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.682  -1.470   3.505  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.751  -0.020   4.171  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.238  -1.723   4.508  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.838  -2.579  -1.473  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.545  -2.913   0.167  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.101  -3.813  -0.456  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.398  -0.271   0.127  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.856   1.294  -1.084  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.498   0.705   0.448  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.118  -0.740  -0.647  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.480  -0.325  -2.291  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.697   2.050  -3.101  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.078   4.018  -3.012  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.597   4.452  -1.138  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.718   2.842   0.700  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.330   0.780   0.694  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.928  -2.183  -2.510  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.830  -0.782  -2.002  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.136   0.436  -2.814  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.415  -0.490   2.072  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.101   2.030   1.333  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.696   2.227   2.195  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.441   2.751   0.496  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.801  -0.673  -0.258  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.962   3.080   0.228  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.359   3.459  -0.354  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.627   2.851   1.311  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.737  -0.243  -1.112  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.647   2.874  -2.244  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.185   3.755  -1.671  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.182   2.718  -3.087  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.577   1.474   0.917  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.323   2.889  -0.038  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.940   1.250  -0.171  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.261   0.544  -3.120  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.904  -0.308  -1.607  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.806   1.085  -2.260  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.304  -1.882  -0.483  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.682  -1.466   1.983  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.941  -3.052   2.169  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.974  -2.830   0.754  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4   44   45                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   46                                                  
CONECT    7    6    8    9   47                                             
CONECT    8    7   48   49   50                                             
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   22   54                                             
CONECT   14   13   15   55   56                                             
CONECT   15   14   16   57   58                                             
CONECT   16   15   17   21                                                  
CONECT   17   16   18   59                                                  
CONECT   18   17   19   60                                                  
CONECT   19   18   20   61                                                  
CONECT   20   19   21   62                                                  
CONECT   21   20   16   63                                                  
CONECT   22   13   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   64                                                  
CONECT   25   24   26   65   66                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   40   67                                             
CONECT   30   29   31   32                                                  
CONECT   31   30   68   69   70                                             
CONECT   32   30   33   71                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   72   73   74                                             
CONECT   35   33   36   75                                                  
CONECT   36   35   37   38   39                                             
CONECT   37   36   76   77   78                                             
CONECT   38   36   79   80   81                                             
CONECT   39   36   82   83   84                                             
CONECT   40   29   41    2   85                                             
CONECT   41   40   86   87   88                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   41                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

RDKit          3D

88 89  0  0  0  0  0  0  0  0999 V2000
   -1.5071   -4.1324    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214   -2.9158    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3632   -2.7343    1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482   -2.2221    2.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2119   -2.7167    3.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949   -1.2469    2.9438 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338   -1.0871    2.4913 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7079   -1.0251    3.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.0923    1.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -3.2793    1.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316   -1.8679    0.2068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -2.8171   -0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.7015   -0.5252 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2573    0.3627   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    0.0179   -1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    1.2426   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    2.1580   -2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323    3.2970   -2.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    3.5570   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0352    2.6211   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2471    1.4811   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153   -1.0723   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291   -1.2696   -2.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -1.2363   -2.1114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831   -0.2799   -1.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.4294   -0.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.5984   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2558    1.9828    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016    0.3799    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7781    1.3200   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8248    0.8095   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0234    1.6018   -1.2146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7398    2.8077   -2.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9800    1.8307   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006    0.6453   -2.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -1.8261    0.5799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2412   -2.2910    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -4.9739    0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -4.3560    0.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635   -3.7489    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8558    1.2944   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    0.7047    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -0.7399   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -0.3246   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    2.0503   -3.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0777    4.0182   -3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5967    4.4516   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7184    2.8419    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302    0.7799    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -2.1830   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -0.7815   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.4363   -2.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4148   -0.4903    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    2.0303    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    2.2274    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    2.7514    0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011   -0.6725   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9615    3.0799    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590    3.4590   -0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    2.8512    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7369   -0.2429   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6468    2.8736   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1850    3.7550   -1.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817    2.7179   -3.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5774    1.4735    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3226    2.8891   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9396    1.2497   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2613    0.5439   -3.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9039   -0.3083   -1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8059    1.0846   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3035   -1.8816   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816   -1.4665    1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -3.0522    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742   -2.8299    0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
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 13 22  1  0
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 36 35  1  1
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 40  2  1  0
 21 16  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  0
  3 45  1  0
  6 46  1  0
  7 47  1  6
  8 48  1  0
  8 49  1  0
  8 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  1
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 15 57  1  0
 15 58  1  0
 17 59  1  0
 18 60  1  0
 19 61  1  0
 20 62  1  0
 21 63  1  0
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 25 65  1  0
 25 66  1  0
 29 67  1  1
 31 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 37 76  1  0
 37 77  1  0
 37 78  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  6
 41 86  1  0
 41 87  1  0
 41 88  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₇N₃O₅

Average Mass

565.7550 Da

Monoisotopic Mass

565.35157 Da

IUPAC Name

(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

Traditional Name

(6S,9S,14R,15R)-7,9,14-trimethyl-13-methylidene-6-(2-phenylethyl)-15-[(2E,4E)-4,6,6-trimethylhepta-2,4-dien-2-yl]-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

C[C@@H]1NC(=O)CC(=C)[C@@H](C)[C@@H](OC(=O)CNC(=O)[C@H](CCC2=CC=CC=C2)N(C)C1=O)C(\C)=C\C(\C)=C\C(C)(C)C

InChI Identifier

InChI=1S/C33H47N3O5/c1-21(19-33(6,7)8)17-23(3)30-24(4)22(2)18-28(37)35-25(5)32(40)36(9)27(31(39)34-20-29(38)41-30)16-15-26-13-11-10-12-14-26/h10-14,17,19,24-25,27,30H,2,15-16,18,20H2,1,3-9H3,(H,34,39)(H,35,37)/b21-19+,23-17+/t24-,25+,27+,30+/m1/s1

InChI Key

WBQWYSKGOKXFTF-OHAAWPAWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya majuscula	NPAtlas	11473443

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.64	ALOGPS
logP	4.27	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.24 m³·mol⁻¹	ChemAxon
Polarizability	64.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011297

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8160989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9985399

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nogle LM, Okino T, Gerwick WH: Antillatoxin B, a neurotoxic lipopeptide from the marine cyanobacterium Lyngbya majuscula. J Nat Prod. 2001 Jul;64(7):983-5. doi: 10.1021/np010107f. [PubMed:11473443 ]

Showing NP-Card for Antillatoxin B (NP0003773)

MOL for NP0003773 (Antillatoxin B)

3D MOL for NP0003773 (Antillatoxin B)

3D SDF for NP0003773 (Antillatoxin B)

3D-SDF for NP0003773 (Antillatoxin B)

PDB for NP0003773 (Antillatoxin B)

3D PDB for NP0003773 (Antillatoxin B)

SMILES for NP0003773 (Antillatoxin B)

INCHI for NP0003773 (Antillatoxin B)

Structure for NP0003773 (Antillatoxin B)

3D Structure for NP0003773 (Antillatoxin B)