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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:37:37 UTC

Update Date

2021-09-26 22:59:24 UTC

HMDB ID

HMDB0248883

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Batrachotoxinin A 20-alpha-benzoate

Description

Batrachotoxinin A 20-alpha-benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a significant number of articles have been published on Batrachotoxinin A 20-alpha-benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Batrachotoxinin a 20-alpha-benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Batrachotoxinin A 20-alpha-benzoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112104372D          

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M  END

HMDB0248883
     RDKit          3D
Batrachotoxinin A 20-alpha-benzoate
 77 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112104372D          

 38 44  0  0  0  0            999 V2000
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    3.5992    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    3.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    4.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    3.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  0  0  0  0
  9 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 28  1  0  0  0  0
 25 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248883

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4

> <INCHI_IDENTIFIER>
InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3

> <INCHI_KEY>
BQDUFJGPBNLKPK-UHFFFAOYSA-N

> <FORMULA>
C31H39NO6

> <MOLECULAR_WEIGHT>
521.654

> <EXACT_MASS>
521.27773798

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66756898860548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl}ethyl benzoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.8740370679999976

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.876366987875937

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.023835231983426

> <JCHEM_PKA_STRONGEST_BASIC>
8.606716141041494

> <JCHEM_POLAR_SURFACE_AREA>
88.46000000000001

> <JCHEM_REFRACTIVITY>
143.95119999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl}ethyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248883
     RDKit          3D
Batrachotoxinin A 20-alpha-benzoate
 77 83  0  0  0  0  0  0  0  0999 V2000
    2.5802    0.1543   -2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.0228   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    0.6470   -0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    0.0242   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -1.2324   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419    0.7388    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.0551    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    0.7231    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    2.0990    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    2.7841    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    2.1151    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    0.3338   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.2889    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    1.4142    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    0.0448    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.8011    1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -1.8582    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -3.0042    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -2.6085   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -3.8812   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -1.8107   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -0.3130   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.2079   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.0744   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.3351   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.1155   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.0324    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.8630   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124   -2.1065   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989   -0.1777   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    1.2229   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.2766   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    2.6125   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    1.2328    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    1.1843    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.6750    2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    0.2794    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580   -0.0154    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.7447   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.9903   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.4854   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.1218   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953   -1.0378    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781    0.1666    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6010    2.6195    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    3.8648    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    2.6621   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.9459    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.5652    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    2.2344    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -1.6823    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.2178    3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -3.2052    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -3.9001    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.7206   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -4.2249   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -4.6542   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.1383   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.9722   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -0.3328   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.2754   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    0.6513   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -1.8907   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -2.5812   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.7338   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -0.1533   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    1.9048   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.6084   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    2.9429    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.6400   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    3.3581   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    2.1434    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    2.2314    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.6055    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    0.6312    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -0.5710    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2983    0.2631    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  0
 11  6  1  0
 22 12  1  0
 32 26  1  0
 22 15  1  0
 37 26  1  0
 37 15  1  0
 38 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 38 76  1  0
 38 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.055   1.802   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.577   1.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.210  -0.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.205  -1.300   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.395  -2.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.899  -2.243   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.785  -0.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.358  -0.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.808  -1.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.269  -2.316   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.595  -3.128   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.251  -4.626   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.727  -4.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.650  -3.719   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.529  -2.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.097  -1.861   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.433  -0.344   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.928  -0.148   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.127  -1.787   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.478  -0.716   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.179   0.750   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.768  -1.234   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.347  -0.543   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.915   0.339   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.437   0.109   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      10.206  -1.226   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.642  -2.659   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.170  -3.112   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.656   1.050   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.464   2.437   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.831   3.932   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.309   4.363   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.718   4.998   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.240   4.567   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.128   5.632   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.494   7.128   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.973   7.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.085   6.493   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   28                                             
CONECT    7    6    3    8   24                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   15   20                                             
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   22                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18   14                                                       
CONECT   20   18   10                                                       
CONECT   21   18                                                            
CONECT   22   15                                                            
CONECT   23    9                                                            
CONECT   24    7   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    6                                                       
CONECT   29   25                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

COMPND    HMDB0248883
HETATM    1  C1  UNL     1       2.580   0.154  -2.668  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.813  -0.023  -1.188  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.995   0.647  -0.784  1.00  0.00           O  
HETATM    4  C3  UNL     1       5.138   0.024  -0.350  1.00  0.00           C  
HETATM    5  O2  UNL     1       5.136  -1.232  -0.308  1.00  0.00           O  
HETATM    6  C4  UNL     1       6.342   0.739   0.060  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.460   0.055   0.487  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.615   0.723   0.882  1.00  0.00           C  
HETATM    9  C7  UNL     1       8.693   2.099   0.864  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.576   2.784   0.437  1.00  0.00           C  
HETATM   11  C9  UNL     1       6.423   2.115   0.043  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.652   0.334  -0.338  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.682   1.289   0.552  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.409   1.414   1.235  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.239   0.045   0.972  1.00  0.00           C  
HETATM   16  O3  UNL     1       0.240  -0.801   1.927  1.00  0.00           O  
HETATM   17  C14 UNL     1      -0.532  -1.858   2.294  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.251  -3.004   1.338  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.515  -2.608  -0.042  1.00  0.00           N  
HETATM   20  C16 UNL     1      -0.603  -3.881  -0.779  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.564  -1.811  -0.539  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.338  -0.313  -0.364  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.441   0.208  -1.521  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.912  -0.074  -1.482  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.154  -1.335  -2.055  1.00  0.00           O  
HETATM   26  C21 UNL     1      -2.589   0.115  -0.179  1.00  0.00           C  
HETATM   27  O5  UNL     1      -3.363  -1.032   0.064  1.00  0.00           O  
HETATM   28  C22 UNL     1      -4.705  -0.863  -0.111  1.00  0.00           C  
HETATM   29  O6  UNL     1      -5.312  -2.106  -0.065  1.00  0.00           O  
HETATM   30  C23 UNL     1      -5.099  -0.178  -1.402  1.00  0.00           C  
HETATM   31  C24 UNL     1      -4.540   1.223  -1.341  1.00  0.00           C  
HETATM   32  C25 UNL     1      -3.575   1.277  -0.190  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.864   2.612  -0.258  1.00  0.00           C  
HETATM   34  C27 UNL     1      -4.399   1.233   1.079  1.00  0.00           C  
HETATM   35  C28 UNL     1      -3.583   1.184   2.313  1.00  0.00           C  
HETATM   36  C29 UNL     1      -2.221   0.675   2.134  1.00  0.00           C  
HETATM   37  C30 UNL     1      -1.695   0.279   0.979  1.00  0.00           C  
HETATM   38  C31 UNL     1      -5.258  -0.015   1.023  1.00  0.00           C  
HETATM   39  H1  UNL     1       2.156  -0.745  -3.148  1.00  0.00           H  
HETATM   40  H2  UNL     1       1.867   0.990  -2.809  1.00  0.00           H  
HETATM   41  H3  UNL     1       3.526   0.485  -3.157  1.00  0.00           H  
HETATM   42  H4  UNL     1       3.056  -1.122  -1.064  1.00  0.00           H  
HETATM   43  H5  UNL     1       7.395  -1.038   0.501  1.00  0.00           H  
HETATM   44  H6  UNL     1       9.478   0.167   1.212  1.00  0.00           H  
HETATM   45  H7  UNL     1       9.601   2.620   1.174  1.00  0.00           H  
HETATM   46  H8  UNL     1       7.639   3.865   0.423  1.00  0.00           H  
HETATM   47  H9  UNL     1       5.544   2.662  -0.293  1.00  0.00           H  
HETATM   48  H10 UNL     1       2.559   1.946   0.786  1.00  0.00           H  
HETATM   49  H11 UNL     1       0.586   1.565   2.314  1.00  0.00           H  
HETATM   50  H12 UNL     1      -0.199   2.234   0.821  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.597  -1.682   2.442  1.00  0.00           H  
HETATM   52  H14 UNL     1      -0.145  -2.218   3.295  1.00  0.00           H  
HETATM   53  H15 UNL     1       0.840  -3.205   1.409  1.00  0.00           H  
HETATM   54  H16 UNL     1      -0.809  -3.900   1.617  1.00  0.00           H  
HETATM   55  H17 UNL     1      -0.446  -3.721  -1.853  1.00  0.00           H  
HETATM   56  H18 UNL     1      -1.659  -4.225  -0.614  1.00  0.00           H  
HETATM   57  H19 UNL     1       0.040  -4.654  -0.333  1.00  0.00           H  
HETATM   58  H20 UNL     1       1.506  -2.138  -0.056  1.00  0.00           H  
HETATM   59  H21 UNL     1       0.636  -1.972  -1.651  1.00  0.00           H  
HETATM   60  H22 UNL     1      -0.068  -0.333  -2.441  1.00  0.00           H  
HETATM   61  H23 UNL     1      -0.241   1.275  -1.706  1.00  0.00           H  
HETATM   62  H24 UNL     1      -2.379   0.651  -2.213  1.00  0.00           H  
HETATM   63  H25 UNL     1      -2.764  -1.891  -1.547  1.00  0.00           H  
HETATM   64  H26 UNL     1      -5.315  -2.581  -0.935  1.00  0.00           H  
HETATM   65  H27 UNL     1      -4.817  -0.734  -2.301  1.00  0.00           H  
HETATM   66  H28 UNL     1      -6.229  -0.153  -1.384  1.00  0.00           H  
HETATM   67  H29 UNL     1      -5.394   1.905  -1.048  1.00  0.00           H  
HETATM   68  H30 UNL     1      -4.170   1.608  -2.284  1.00  0.00           H  
HETATM   69  H31 UNL     1      -2.490   2.943   0.719  1.00  0.00           H  
HETATM   70  H32 UNL     1      -2.109   2.640  -1.063  1.00  0.00           H  
HETATM   71  H33 UNL     1      -3.652   3.358  -0.565  1.00  0.00           H  
HETATM   72  H34 UNL     1      -5.042   2.143   1.092  1.00  0.00           H  
HETATM   73  H35 UNL     1      -3.490   2.231   2.725  1.00  0.00           H  
HETATM   74  H36 UNL     1      -4.095   0.605   3.102  1.00  0.00           H  
HETATM   75  H37 UNL     1      -1.611   0.631   3.055  1.00  0.00           H  
HETATM   76  H38 UNL     1      -5.217  -0.571   1.970  1.00  0.00           H  
HETATM   77  H39 UNL     1      -6.298   0.263   0.744  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   12   42
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   11
CONECT    7    8   43
CONECT    8    9    9   44
CONECT    9   10   45
CONECT   10   11   11   46
CONECT   11   47
CONECT   12   13   13   22
CONECT   13   14   48
CONECT   14   15   49   50
CONECT   15   16   22   37
CONECT   16   17
CONECT   17   18   51   52
CONECT   18   19   53   54
CONECT   19   20   21
CONECT   20   55   56   57
CONECT   21   22   58   59
CONECT   22   23
CONECT   23   24   60   61
CONECT   24   25   26   62
CONECT   25   63
CONECT   26   27   32   37
CONECT   27   28
CONECT   28   29   30   38
CONECT   29   64
CONECT   30   31   65   66
CONECT   31   32   67   68
CONECT   32   33   34
CONECT   33   69   70   71
CONECT   34   35   38   72
CONECT   35   36   73   74
CONECT   36   37   37   75
CONECT   38   76   77
END

HMDB0248883
     RDKit          3D
Batrachotoxinin A 20-alpha-benzoate
 77 83  0  0  0  0  0  0  0  0999 V2000
    2.5802    0.1543   -2.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132   -0.0228   -1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952    0.6470   -0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1384    0.0242   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -1.2324   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419    0.7388    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4602    0.0551    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    0.7231    0.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931    2.0990    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5760    2.7841    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233    2.1151    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    0.3338   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823    1.2889    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087    1.4142    1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    0.0448    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -0.8011    1.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -1.8582    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -3.0042    1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -2.6085   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028   -3.8812   -0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -1.8107   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -0.3130   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410    0.2079   -1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -0.0744   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.3351   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895    0.1155   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.0324    0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7049   -0.8630   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124   -2.1065   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0989   -0.1777   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    1.2229   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5746    1.2766   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    2.6125   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3985    1.2328    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    1.1843    2.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    0.6750    2.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    0.2794    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580   -0.0154    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.7447   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    0.9903   -2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    0.4854   -3.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -1.1218   -1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953   -1.0378    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4781    0.1666    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6010    2.6195    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385    3.8648    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5442    2.6621   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.9459    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    1.5652    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987    2.2344    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -1.6823    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -2.2178    3.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8396   -3.2052    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -3.9001    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4463   -3.7206   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -4.2249   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -4.6542   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.1383   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -1.9722   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -0.3328   -2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.2754   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3790    0.6513   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -1.8907   -1.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3154   -2.5812   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175   -0.7338   -2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2294   -0.1533   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938    1.9048   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.6084   -2.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    2.9429    0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    2.6400   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    3.3581   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0421    2.1434    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4900    2.2314    2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.6055    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109    0.6312    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -0.5710    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2983    0.2631    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  0
 11  6  1  0
 22 12  1  0
 32 26  1  0
 22 15  1  0
 37 26  1  0
 37 15  1  0
 38 28  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  2 42  1  0
  7 43  1  0
  8 44  1  0
  9 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 17 51  1  0
 17 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 23 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 36 75  1  0
 38 76  1  0
 38 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Batrachotoxinin a 20-a-benzoate	Generator
Batrachotoxinin a 20-a-benzoic acid	Generator
Batrachotoxinin a 20-alpha-benzoic acid	Generator
Batrachotoxinin a 20-α-benzoate	Generator
Batrachotoxinin a 20-α-benzoic acid	Generator
1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1,.0,.0,.0,]tricosa-2,21-dien-22-yl}ethyl benzoic acid	HMDB

Chemical Formula

C₃₁H₃₉NO₆

Average Molecular Weight

521.654

Monoisotopic Molecular Weight

521.27773798

IUPAC Name

1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl}ethyl benzoate

Traditional Name

1-{9,12-dihydroxy-6,16-dimethyl-10,19-dioxa-16-azahexacyclo[12.5.3.1^{5,9}.0^{1,14}.0^{2,11}.0^{6,11}]tricosa-2,21-dien-22-yl}ethyl benzoate

CAS Registry Number

Not Available

SMILES

CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4

InChI Identifier

InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3

InChI Key

BQDUFJGPBNLKPK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Para-oxazepine
Oxane
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.14	ALOGPS
logP	2.87	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.02	ChemAxon
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.95 m³·mol⁻¹	ChemAxon
Polarizability	55.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	243.023	30932474
DeepCCS	[M+Na]+	218.388	30932474
AllCCS	[M+H]+	222.8	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	224.2	32859911
AllCCS	[M+Na]+	224.6	32859911
AllCCS	[M-H]-	215.1	32859911
AllCCS	[M+Na-2H]-	216.9	32859911
AllCCS	[M+HCOO]-	219.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Batrachotoxinin A 20-alpha-benzoate	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4	4172.8	Standard polar	33892256
Batrachotoxinin A 20-alpha-benzoate	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4	3766.7	Standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4	3888.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Batrachotoxinin A 20-alpha-benzoate,1TMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C)C12OC4(O)CCC1(C)C(CC=C32)C4	3885.5	Semi standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C)C12OC4(O)CCC1(C)C(CC=C32)C4	3916.1	Standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C)C12OC4(O)CCC1(C)C(CC=C32)C4	4807.9	Standard polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TMS,isomer #2	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O[Si](C)(C)C)CCC1(C)C(CC=C32)C4	3871.4	Semi standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TMS,isomer #2	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O[Si](C)(C)C)CCC1(C)C(CC=C32)C4	3917.8	Standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TMS,isomer #2	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O[Si](C)(C)C)CCC1(C)C(CC=C32)C4	4881.1	Standard polar	33892256
Batrachotoxinin A 20-alpha-benzoate,2TMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C)C12OC4(O[Si](C)(C)C)CCC1(C)C(CC=C32)C4	3798.6	Semi standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,2TMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C)C12OC4(O[Si](C)(C)C)CCC1(C)C(CC=C32)C4	3891.7	Standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,2TMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C)C12OC4(O[Si](C)(C)C)CCC1(C)C(CC=C32)C4	4779.9	Standard polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TBDMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C(C)(C)C)C12OC4(O)CCC1(C)C(CC=C32)C4	4103.2	Semi standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TBDMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C(C)(C)C)C12OC4(O)CCC1(C)C(CC=C32)C4	4136.8	Standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TBDMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C(C)(C)C)C12OC4(O)CCC1(C)C(CC=C32)C4	4933.7	Standard polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TBDMS,isomer #2	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O[Si](C)(C)C(C)(C)C)CCC1(C)C(CC=C32)C4	4113.6	Semi standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TBDMS,isomer #2	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O[Si](C)(C)C(C)(C)C)CCC1(C)C(CC=C32)C4	4140.8	Standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,1TBDMS,isomer #2	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O[Si](C)(C)C(C)(C)C)CCC1(C)C(CC=C32)C4	4974.4	Standard polar	33892256
Batrachotoxinin A 20-alpha-benzoate,2TBDMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C(C)(C)C)C12OC4(O[Si](C)(C)C(C)(C)C)CCC1(C)C(CC=C32)C4	4254.8	Semi standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,2TBDMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C(C)(C)C)C12OC4(O[Si](C)(C)C(C)(C)C)CCC1(C)C(CC=C32)C4	4295.0	Standard non polar	33892256
Batrachotoxinin A 20-alpha-benzoate,2TBDMS,isomer #1	CC(OC(=O)C1=CC=CC=C1)C1=CCC23OCCN(C)CC12CC(O[Si](C)(C)C(C)(C)C)C12OC4(O[Si](C)(C)C(C)(C)C)CCC1(C)C(CC=C32)C4	4920.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batrachotoxinin A 20-alpha-benzoate 10V, Positive-QTOF	splash10-0uk9-0001970000-fb340e61ff997652565c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batrachotoxinin A 20-alpha-benzoate 20V, Positive-QTOF	splash10-0pk9-3901230000-c177d1222a4938bf699c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batrachotoxinin A 20-alpha-benzoate 40V, Positive-QTOF	splash10-0002-2119200000-67af5acef096bdbdbc62	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batrachotoxinin A 20-alpha-benzoate 10V, Negative-QTOF	splash10-00di-0000090000-4978bebe8931fce89061	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batrachotoxinin A 20-alpha-benzoate 20V, Negative-QTOF	splash10-00fr-9502370000-d18832b8ff8811b3588e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Batrachotoxinin A 20-alpha-benzoate 40V, Negative-QTOF	splash10-004i-9000000000-74e6726e2baa707d6b2d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

95637347

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73715310

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Batrachotoxinin A 20-alpha-benzoate (HMDB0248883)

MOL for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

3D MOL for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

3D SDF for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

3D-SDF for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

PDB for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

3D PDB for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

SMILES for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

INCHI for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

Structure for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

3D Structure for HMDB0248883 (Batrachotoxinin A 20-alpha-benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra