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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:49:16 UTC

Update Date

2021-09-26 23:02:20 UTC

HMDB ID

HMDB0250718

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cytochalasin B

Description

16-benzyl-5,13,18-trihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,18bH-oxacyclotetradeca[3,2-e]isoindol-2-one belongs to the class of organic compounds known as cytochalasins. These are cytochalasans in which the hydrogenated isoindolone bears a benzyl group. Based on a literature review very few articles have been published on 16-benzyl-5,13,18-trihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,18bH-oxacyclotetradeca[3,2-e]isoindol-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cytochalasin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cytochalasin B 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

  Mrv1533004171512472D          

 35 38  0  0  0  0            999 V2000
    6.8009   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6054   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642   -2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282   -1.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1564    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7640    0.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9624   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4870   -0.9378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
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 13 24  1  0  0  0  0
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 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

HMDB0260321
     RDKit          3D
7(S),20(R)-Dihydroxy-16(R)-methyl-10-phenyl-24-oxa[14]cytochalasa-6(12),13(E)...
 72 75  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
  2  3  1  0
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 35 72  1  0
M  END

  Mrv1533004171512472D          

 35 38  0  0  0  0            999 V2000
    6.8009   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1772   -1.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612   -0.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5695   -2.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5731   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2441    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3862    0.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250718

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)C=CC(O)CCCC(C)CC=CC2C(O)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)

> <INCHI_KEY>
GBOGMAARMMDZGR-UHFFFAOYSA-N

> <FORMULA>
C29H37NO5

> <MOLECULAR_WEIGHT>
479.617

> <EXACT_MASS>
479.267173295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
53.50070239361685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.082356843333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.162264371801953

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.110296765877077

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8716115820565564

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
136.41700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cytochalasen-B

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260321
     RDKit          3D
7(S),20(R)-Dihydroxy-16(R)-methyl-10-phenyl-24-oxa[14]cytochalasa-6(12),13(E)...
 72 75  0  0  0  0  0  0  0  0999 V2000
    2.3469    2.3674    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    1.8973    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.7952   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    2.5906   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    0.3804   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.5609   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -0.0958    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -1.2582    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.8540   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.9239   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -3.4296    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -2.8755    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -1.8088    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.5030    0.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.1748    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.6038    2.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.2718    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -1.1213   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.4258   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -3.0387   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -3.1488    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -2.9439    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.0252    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -1.9716    1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -1.2934   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.0234   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    1.0742   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    1.8818   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    2.8711   -2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    2.7577   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    2.0945   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    1.2928   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.6099    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.3926    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    0.8184    3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    2.3906    3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    2.7547    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    2.3082   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    2.2915   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.6573    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    3.6854   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.4317   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.2322   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.4514   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    0.4966    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -1.4847   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891   -3.3691   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -4.2707    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -3.2770    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -1.4042    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -2.2799    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -3.9504    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -3.6875    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -1.2287    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -1.4487    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.0877   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -1.8485   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.3663    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -0.2498    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    1.7952   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129    0.5930   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    1.3652   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    2.3529   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    3.1202   -3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    3.7479   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    3.4250   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    3.4915   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    2.4837    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.9286   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -0.1846    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    2.3511    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.9975    3.6168 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 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  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 17  5  1  0
 13  8  1  0
 33 17  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.695  -1.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.197  -0.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.666  -1.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.001  -2.791   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.867  -3.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.397  -3.371   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.488  -1.751   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.263  -4.413   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.027  -3.584   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.693  -2.081   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.270  -2.398   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.223  -1.619   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.655  -0.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.789   0.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.492   0.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.626   1.506   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.862   0.677   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.130  -0.106   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.417   0.771   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.593  -1.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.370  -1.981   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.330  -2.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.574  -4.549   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.861  -2.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.664  -2.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.352  -4.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.029  -4.878   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.821  -6.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.395  -6.986   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.178  -6.042   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.387  -4.516   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.813  -3.934   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.509  -1.751   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       7.122  -0.338   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.321   1.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   24   34                                             
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2                                                       
CONECT   18   14   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   13   25                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   25   34                                                       
CONECT   34   33   13   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0254812
HETATM    1  C1  UNL     1      -0.310  -3.924  -1.245  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.559  -2.688  -0.785  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.751  -1.988  -1.316  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.000  -2.722  -0.804  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.783  -0.530  -1.164  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.927   0.197  -0.649  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.550   0.016   0.646  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.704   0.996   0.698  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.467   2.262   1.174  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.546   3.133   1.207  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.806   2.756   0.783  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.042   1.482   0.304  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.967   0.618   0.273  1.00  0.00           C  
HETATM   14  N1  UNL     1      -2.328   1.560  -0.598  1.00  0.00           N  
HETATM   15  C14 UNL     1      -1.064   1.327   0.015  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.520   2.095   0.850  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.493   0.027  -0.496  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.482   0.131  -1.388  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.099  -0.080  -2.539  1.00  0.00           C  
HETATM   20  O3  UNL     1       0.682   0.257  -3.737  1.00  0.00           O  
HETATM   21  C17 UNL     1       2.413  -0.756  -2.690  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.601  -0.375  -2.362  1.00  0.00           C  
HETATM   23  C19 UNL     1       4.034   0.901  -1.715  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.125   1.922  -2.706  1.00  0.00           O  
HETATM   25  C20 UNL     1       5.410   0.833  -1.139  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.452   1.036   0.367  1.00  0.00           C  
HETATM   27  C22 UNL     1       4.579  -0.015   0.898  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.746   0.263   2.102  1.00  0.00           C  
HETATM   29  C24 UNL     1       3.506   1.758   2.213  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.437  -0.391   1.733  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.271  -0.016   2.500  1.00  0.00           C  
HETATM   32  C27 UNL     1       0.075  -0.250   1.974  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.307  -0.840   0.714  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.386  -2.093   0.244  1.00  0.00           C  
HETATM   35  O5  UNL     1       0.442  -3.061   1.253  1.00  0.00           O  
HETATM   36  H1  UNL     1       0.553  -4.468  -0.880  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.931  -4.406  -1.964  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.750  -2.285  -2.414  1.00  0.00           H  
HETATM   39  H4  UNL     1      -2.913  -2.965   0.274  1.00  0.00           H  
HETATM   40  H5  UNL     1      -3.921  -2.227  -1.111  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.056  -3.742  -1.297  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.673  -0.095  -2.221  1.00  0.00           H  
HETATM   43  H8  UNL     1      -3.736   0.282  -1.434  1.00  0.00           H  
HETATM   44  H9  UNL     1      -2.901   0.367   1.491  1.00  0.00           H  
HETATM   45  H10 UNL     1      -4.025  -0.948   0.898  1.00  0.00           H  
HETATM   46  H11 UNL     1      -3.498   2.603   1.517  1.00  0.00           H  
HETATM   47  H12 UNL     1      -5.363   4.136   1.583  1.00  0.00           H  
HETATM   48  H13 UNL     1      -7.649   3.450   0.813  1.00  0.00           H  
HETATM   49  H14 UNL     1      -8.022   1.170  -0.032  1.00  0.00           H  
HETATM   50  H15 UNL     1      -6.106  -0.385  -0.093  1.00  0.00           H  
HETATM   51  H16 UNL     1      -2.744   2.453  -0.932  1.00  0.00           H  
HETATM   52  H17 UNL     1       2.381  -1.769  -3.183  1.00  0.00           H  
HETATM   53  H18 UNL     1       4.448  -1.059  -2.559  1.00  0.00           H  
HETATM   54  H19 UNL     1       3.264   1.301  -1.035  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.691   2.642  -2.386  1.00  0.00           H  
HETATM   56  H21 UNL     1       5.814  -0.184  -1.396  1.00  0.00           H  
HETATM   57  H22 UNL     1       6.108   1.563  -1.560  1.00  0.00           H  
HETATM   58  H23 UNL     1       5.132   2.086   0.586  1.00  0.00           H  
HETATM   59  H24 UNL     1       6.496   0.896   0.698  1.00  0.00           H  
HETATM   60  H25 UNL     1       5.261  -0.863   1.238  1.00  0.00           H  
HETATM   61  H26 UNL     1       3.928  -0.363   0.071  1.00  0.00           H  
HETATM   62  H27 UNL     1       4.163  -0.149   3.048  1.00  0.00           H  
HETATM   63  H28 UNL     1       3.194   2.108   1.210  1.00  0.00           H  
HETATM   64  H29 UNL     1       2.695   1.957   2.965  1.00  0.00           H  
HETATM   65  H30 UNL     1       4.446   2.272   2.490  1.00  0.00           H  
HETATM   66  H31 UNL     1       2.268  -0.008   0.682  1.00  0.00           H  
HETATM   67  H32 UNL     1       2.582  -1.463   1.803  1.00  0.00           H  
HETATM   68  H33 UNL     1       1.434   0.444   3.483  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.719   0.104   2.692  1.00  0.00           H  
HETATM   70  H35 UNL     1      -1.340  -1.283   0.950  1.00  0.00           H  
HETATM   71  H36 UNL     1       1.314  -1.953  -0.300  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.442  -3.060   1.688  1.00  0.00           H  
CONECT    1    2    2   36   37
CONECT    2    3   34
CONECT    3    4    5   38
CONECT    4   39   40   41
CONECT    5    6   17   42
CONECT    6    7   14   43
CONECT    7    8   44   45
CONECT    8    9    9   13
CONECT    9   10   46
CONECT   10   11   11   47
CONECT   11   12   48
CONECT   12   13   13   49
CONECT   13   50
CONECT   14   15   51
CONECT   15   16   16   17
CONECT   17   18   33
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   52
CONECT   22   23   53
CONECT   23   24   25   54
CONECT   24   55
CONECT   25   26   56   57
CONECT   26   27   58   59
CONECT   27   28   60   61
CONECT   28   29   30   62
CONECT   29   63   64   65
CONECT   30   31   66   67
CONECT   31   32   32   68
CONECT   32   33   69
CONECT   33   34   70
CONECT   34   35   71
CONECT   35   72
END

HMDB0260321
     RDKit          3D
7(S),20(R)-Dihydroxy-16(R)-methyl-10-phenyl-24-oxa[14]cytochalasa-6(12),13(E)...
 72 75  0  0  0  0  0  0  0  0999 V2000
    2.3469    2.3674    2.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347    1.8973    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881    1.7952   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190    2.5906   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    0.3804   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.5609   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0975   -0.0958    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -1.2582    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.8540   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.9239   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -3.4296    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -2.8755    1.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2080   -1.8088    1.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.5030    0.8364 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -1.1748    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840   -1.6038    2.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.2718    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -1.1213   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -2.4258   -0.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663   -3.0387   -1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -3.1488    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -2.9439    0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.0252    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -1.9716    1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -1.2934   -0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8652    0.0234   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2611    1.0742   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475    1.8818   -1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1522    2.8711   -2.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    2.7577   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    2.0945   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    1.2928   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    0.6099    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757    1.3926    1.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392    0.8184    3.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    2.3906    3.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323    2.7547    2.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    2.3082   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    2.2915   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.6573    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    3.6854   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.4317   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -1.2322   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.4514   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783    0.4966    1.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976   -1.4847   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0891   -3.3691   -1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -4.2707    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1819   -3.2770    2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6985   -1.4042    2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -2.2799    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538   -3.9504    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -3.6875    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699   -1.2287    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1906   -1.4487    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0215   -1.0877   -1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -1.8485   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.3663    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492   -0.2498    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9172    1.7952   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0129    0.5930   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660    1.3652   -2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1126    2.3529   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6680    3.1202   -3.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4696    3.7479   -2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692    3.4250   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9463    3.4915   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    2.4837    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1192    0.9286   -1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1363   -0.1846    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4082    2.3511    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6182    0.9975    3.6168 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 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  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34  2  1  0
 17  5  1  0
 13  8  1  0
 33 17  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 12 49  1  0
 13 50  1  0
 14 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Phomin	MeSH

Chemical Formula

C₂₉H₃₇NO₅

Average Molecular Weight

479.617

Monoisotopic Molecular Weight

479.267173295

IUPAC Name

16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

Traditional Name

cytochalasen-B

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)C=CC(O)CCCC(C)CC=CC2C(O)C1=C

InChI Identifier

InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)

InChI Key

GBOGMAARMMDZGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cytochalasins. These are cytochalasans in which the hydrogenated isoindolone bears a benzyl group.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Cytochalasans

Sub Class

Cytochalasins

Direct Parent

Cytochalasins

Alternative Parents

Substituents

Lactone cytochalasin skeleton
Cytochalasin
Isoindolone
Isoindoline
Isoindole
Isoindole or derivatives
Monocyclic benzene moiety
Pyrrolidone
Benzenoid
2-pyrrolidone
Cyclic alcohol
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
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	4.05	ALOGPS
logP	4.08	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.42 m³·mol⁻¹	ChemAxon
Polarizability	53.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	252.691	30932474
DeepCCS	[M+Na]+	228.131	30932474
AllCCS	[M+H]+	220.0	32859911
AllCCS	[M+H-H2O]+	217.7	32859911
AllCCS	[M+NH4]+	222.1	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	224.8	32859911
AllCCS	[M+Na-2H]-	227.0	32859911
AllCCS	[M+HCOO]-	229.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin B	CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)C=CC(O)CCCC(C)CC=CC2C(O)C1=C	4787.1	Standard polar	33892256
Cytochalasin B	CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)C=CC(O)CCCC(C)CC=CC2C(O)C1=C	3691.0	Standard non polar	33892256
Cytochalasin B	CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)C=CC(O)CCCC(C)CC=CC2C(O)C1=C	3822.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cytochalasin B,1TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O	4058.0	Semi standard non polar	33892256
Cytochalasin B,1TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O	3499.7	Standard non polar	33892256
Cytochalasin B,1TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O	4735.4	Standard polar	33892256
Cytochalasin B,1TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C	4004.3	Semi standard non polar	33892256
Cytochalasin B,1TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C	3501.3	Standard non polar	33892256
Cytochalasin B,1TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C	4682.1	Standard polar	33892256
Cytochalasin B,1TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O	3933.8	Semi standard non polar	33892256
Cytochalasin B,1TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O	3520.5	Standard non polar	33892256
Cytochalasin B,1TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O	4641.8	Standard polar	33892256
Cytochalasin B,2TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	3923.9	Semi standard non polar	33892256
Cytochalasin B,2TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	3521.6	Standard non polar	33892256
Cytochalasin B,2TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	4627.7	Standard polar	33892256
Cytochalasin B,2TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O	3884.3	Semi standard non polar	33892256
Cytochalasin B,2TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O	3530.1	Standard non polar	33892256
Cytochalasin B,2TMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O	4567.7	Standard polar	33892256
Cytochalasin B,2TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C	3856.4	Semi standard non polar	33892256
Cytochalasin B,2TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C	3554.8	Standard non polar	33892256
Cytochalasin B,2TMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C	4520.0	Standard polar	33892256
Cytochalasin B,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	3806.8	Semi standard non polar	33892256
Cytochalasin B,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	3538.6	Standard non polar	33892256
Cytochalasin B,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	4399.4	Standard polar	33892256
Cytochalasin B,1TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O	4280.5	Semi standard non polar	33892256
Cytochalasin B,1TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O	3673.8	Standard non polar	33892256
Cytochalasin B,1TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O	4876.6	Standard polar	33892256
Cytochalasin B,1TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4218.8	Semi standard non polar	33892256
Cytochalasin B,1TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3699.4	Standard non polar	33892256
Cytochalasin B,1TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4836.1	Standard polar	33892256
Cytochalasin B,1TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O	4177.2	Semi standard non polar	33892256
Cytochalasin B,1TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O	3707.8	Standard non polar	33892256
Cytochalasin B,1TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O	4774.4	Standard polar	33892256
Cytochalasin B,2TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4344.6	Semi standard non polar	33892256
Cytochalasin B,2TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3866.2	Standard non polar	33892256
Cytochalasin B,2TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)NC(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4828.6	Standard polar	33892256
Cytochalasin B,2TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O	4331.0	Semi standard non polar	33892256
Cytochalasin B,2TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O	3863.6	Standard non polar	33892256
Cytochalasin B,2TBDMS,isomer #2	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O	4752.7	Standard polar	33892256
Cytochalasin B,2TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4278.4	Semi standard non polar	33892256
Cytochalasin B,2TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	3927.9	Standard non polar	33892256
Cytochalasin B,2TBDMS,isomer #3	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4712.6	Standard polar	33892256
Cytochalasin B,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4429.8	Semi standard non polar	33892256
Cytochalasin B,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4015.0	Standard non polar	33892256
Cytochalasin B,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)C=CC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4576.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-9305800000-ecf9a8d6e85d802adf0d	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin B 10V, Positive-QTOF	splash10-01q9-0000900000-360021fa2552acd3a642	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin B 20V, Positive-QTOF	splash10-03e9-0000900000-de0c2b166638f916a6ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin B 40V, Positive-QTOF	splash10-0f6x-9308600000-3224b0bc333197e7686f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin B 10V, Negative-QTOF	splash10-004i-0000900000-a82ff884f8a2dedf2a57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin B 20V, Negative-QTOF	splash10-01t9-1000900000-dbbaa0e5a4a3ca4d26c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cytochalasin B 40V, Negative-QTOF	splash10-00kf-4009300000-433fc39353c0a5011414	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

2816

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2919

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 ]

Enzymes

Enzyme Details

1. Solute carrier family 2, facilitated glucose transporter member 1

General function:: Involved in glucose transmembrane transporter activity
Specific function:: Facilitative glucose transporter. This isoform may be responsible for constitutive or basal glucose uptake. Has a very broad substrate specificity; can transport a wide range of aldoses including both pentoses and hexoses.
Gene Name:: SLC2A1
Uniprot ID:: P11166
Molecular weight:: 54083.325

Showing metabocard for Cytochalasin B (HMDB0250718)

MOL for HMDB0250718 (Cytochalasin B)

3D MOL for HMDB0250718 (Cytochalasin B)

3D SDF for HMDB0250718 (Cytochalasin B)

3D-SDF for HMDB0250718 (Cytochalasin B)

PDB for HMDB0250718 (Cytochalasin B)

3D PDB for HMDB0250718 (Cytochalasin B)

SMILES for HMDB0250718 (Cytochalasin B)

INCHI for HMDB0250718 (Cytochalasin B)

Structure for HMDB0250718 (Cytochalasin B)

3D Structure for HMDB0250718 (Cytochalasin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes