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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:38:17 UTC

Update Date

2022-11-23 22:02:39 UTC

HMDB ID

HMDB0251302

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydrocytochalasin B

Description

Dihydrocytochalasin B 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 a significant number of articles have been published on Dihydrocytochalasin B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydrocytochalasin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydrocytochalasin 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

  Mrv1652309112110382D          

 35 38  0  0  0  0            999 V2000
    7.4603   -1.4168    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
    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
    6.3612   -1.7297    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
    5.2441    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.4260    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2106   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5342   -1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3818    0.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8206   -0.9361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 33  1  0  0  0  0
 17 34  1  0  0  0  0
  6 35  1  0  0  0  0
M  END

HMDB0251302
     RDKit          3D
dihydrocytochalasin B
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.8383   -3.5222   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -2.4512   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6965    0.6504    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.7337    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    1.3941    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.3224   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.9795   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    0.6949   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.7551    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    1.0959    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    1.2091    2.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.3691    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 74  1  0
M  END

  Mrv1652309112110382D          

 35 38  0  0  0  0            999 V2000
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 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 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
 20 33  1  0  0  0  0
 17 34  1  0  0  0  0
  6 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251302

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H39NO5/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/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)

> <INCHI_KEY>
WIULKAASLBZREV-UHFFFAOYSA-N

> <FORMULA>
C29H39NO5

> <MOLECULAR_WEIGHT>
481.633

> <EXACT_MASS>
481.28282336

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.9473793835853

> <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,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.695292560333333

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.218243970257898

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.135504451416626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6934374146028146

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
135.4777

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-3H,4H,5H,6H,7H,8H,9H,10H,13H,15H,15aH,16H,17H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251302
     RDKit          3D
dihydrocytochalasin B
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.8383   -3.5222   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -2.4512   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.0871   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.5470   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.4262    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    0.6504    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.7337    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    1.3941    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.3224   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.9795   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    0.6949   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.7551    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    1.0959    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    1.2091    2.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.3691    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.0915    2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.0771    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    1.0435   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.9127   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.3068   -1.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    2.5102    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.7492    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    2.4215    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    3.8244    0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    2.0932   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    0.8110   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -0.4339    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -1.5970   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.8435   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -1.9031   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -1.2128   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.9508   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -1.2858   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.5351   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -3.4324    0.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -4.4896   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -3.4672   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -1.2459   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.4929   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -0.6623   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -1.1725   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -1.2927    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.2198    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.3784    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    2.4716    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    1.5497   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    0.9267   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    0.4294   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144    0.5316    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    1.1338    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    2.0664    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    3.5742    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    2.5455    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.5741   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.7571    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    2.2060    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    4.2049    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946    2.9088   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975    2.1650    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254    0.8643   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389    0.8133   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.3242    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -0.7648    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -1.2423   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -2.8633    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -2.9237   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651   -3.7425   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -1.6111    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -3.0144   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.8886   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.4217   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -1.4451    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   -3.0782   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.8263    0.6982 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  1  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
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  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      13.926  -2.645   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  C   UNK     0      12.263  -4.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.027  -3.584   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.693  -2.081   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.874  -3.229   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       9.223  -1.619   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.655  -0.484   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.789   0.558   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.492   0.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.626   1.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.862   0.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.130  -0.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.593  -1.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.356  -1.683   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.330  -2.650   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.861  -2.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.664  -2.770   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.509  -1.751   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       7.122  -0.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.313   1.037   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.394  -4.392   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       5.751  -6.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.300  -6.909   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.128  -5.910   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.406  -4.396   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.857  -3.879   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.593  -4.576   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.664   0.650   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.598  -1.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   21   24                                             
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    2                                                       
CONECT   17   13   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   33                                                  
CONECT   21   20   12   22                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   12   25                                                  
CONECT   25   24                                                            
CONECT   26   22   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   20                                                            
CONECT   34   17                                                            
CONECT   35    6                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0251302
HETATM    1  C1  UNL     1       2.838  -3.522  -0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.107  -2.451  -0.523  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.804  -1.087  -0.504  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.606  -0.547  -1.868  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.178  -0.426   0.640  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.696   0.650   1.407  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.563   1.734   0.959  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.897   1.394   0.424  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.195   1.322  -0.917  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.457   0.979  -1.400  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.470   0.695  -0.524  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.217   0.755   0.824  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.963   1.096   1.269  1.00  0.00           C  
HETATM   14  N1  UNL     1       1.496   1.209   2.081  1.00  0.00           N  
HETATM   15  C14 UNL     1       0.386   0.369   1.777  1.00  0.00           C  
HETATM   16  O1  UNL     1      -0.578   0.092   2.507  1.00  0.00           O  
HETATM   17  C15 UNL     1       0.698  -0.077   0.366  1.00  0.00           C  
HETATM   18  O2  UNL     1       0.567   1.043  -0.425  1.00  0.00           O  
HETATM   19  C16 UNL     1      -0.427   1.913  -0.640  1.00  0.00           C  
HETATM   20  O3  UNL     1      -0.610   2.307  -1.848  1.00  0.00           O  
HETATM   21  C17 UNL     1      -1.380   2.510   0.338  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.675   1.749   0.162  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.891   2.421   0.665  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.719   3.824   0.618  1.00  0.00           O  
HETATM   25  C20 UNL     1      -5.170   2.093  -0.011  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.228   0.811  -0.765  1.00  0.00           C  
HETATM   27  C22 UNL     1      -5.078  -0.434   0.038  1.00  0.00           C  
HETATM   28  C23 UNL     1      -4.530  -1.597  -0.787  1.00  0.00           C  
HETATM   29  C24 UNL     1      -5.342  -2.844  -0.634  1.00  0.00           C  
HETATM   30  C25 UNL     1      -3.083  -1.903  -0.464  1.00  0.00           C  
HETATM   31  C26 UNL     1      -2.163  -1.213  -1.402  1.00  0.00           C  
HETATM   32  C27 UNL     1      -0.900  -0.951  -1.223  1.00  0.00           C  
HETATM   33  C28 UNL     1      -0.077  -1.286  -0.027  1.00  0.00           C  
HETATM   34  C29 UNL     1       0.659  -2.535  -0.314  1.00  0.00           C  
HETATM   35  O5  UNL     1       0.446  -3.432   0.754  1.00  0.00           O  
HETATM   36  H1  UNL     1       2.363  -4.490  -0.745  1.00  0.00           H  
HETATM   37  H2  UNL     1       3.901  -3.467  -0.882  1.00  0.00           H  
HETATM   38  H3  UNL     1       3.867  -1.246  -0.315  1.00  0.00           H  
HETATM   39  H4  UNL     1       2.232   0.493  -1.936  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.564  -0.662  -2.466  1.00  0.00           H  
HETATM   41  H6  UNL     1       1.886  -1.172  -2.421  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.011  -1.293   1.402  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.241   0.220   2.359  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.783   2.378   1.871  1.00  0.00           H  
HETATM   45  H10 UNL     1       3.089   2.472   0.268  1.00  0.00           H  
HETATM   46  H11 UNL     1       4.455   1.550  -1.653  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.677   0.927  -2.463  1.00  0.00           H  
HETATM   48  H13 UNL     1       8.447   0.429  -0.902  1.00  0.00           H  
HETATM   49  H14 UNL     1       8.014   0.532   1.519  1.00  0.00           H  
HETATM   50  H15 UNL     1       5.798   1.134   2.334  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.497   2.066   2.670  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.592   3.574   0.040  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.010   2.545   1.356  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.781   1.574  -0.919  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.478   0.757   0.666  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.005   2.206   1.767  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.632   4.205   0.695  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.395   2.909  -0.762  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.998   2.165   0.728  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.525   0.864  -1.646  1.00  0.00           H  
HETATM   61  H26 UNL     1      -6.239   0.813  -1.281  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.575  -0.324   1.009  1.00  0.00           H  
HETATM   63  H28 UNL     1      -6.126  -0.765   0.314  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.545  -1.242  -1.846  1.00  0.00           H  
HETATM   65  H30 UNL     1      -5.872  -2.863   0.316  1.00  0.00           H  
HETATM   66  H31 UNL     1      -6.020  -2.924  -1.519  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.665  -3.743  -0.691  1.00  0.00           H  
HETATM   68  H33 UNL     1      -2.825  -1.611   0.575  1.00  0.00           H  
HETATM   69  H34 UNL     1      -2.945  -3.014  -0.495  1.00  0.00           H  
HETATM   70  H35 UNL     1      -2.605  -0.889  -2.353  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.331  -0.422  -2.014  1.00  0.00           H  
HETATM   72  H37 UNL     1      -0.829  -1.445   0.804  1.00  0.00           H  
HETATM   73  H38 UNL     1       0.238  -3.078  -1.213  1.00  0.00           H  
HETATM   74  H39 UNL     1      -0.465  -3.826   0.698  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   52   53
CONECT   22   23   54   55
CONECT   23   24   25   56
CONECT   24   57
CONECT   25   26   58   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   29   30   64
CONECT   29   65   66   67
CONECT   30   31   68   69
CONECT   31   32   32   70
CONECT   32   33   71
CONECT   33   34   72
CONECT   34   35   73
CONECT   35   74
END

HMDB0251302
     RDKit          3D
dihydrocytochalasin B
 74 77  0  0  0  0  0  0  0  0999 V2000
    2.8383   -3.5222   -0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -2.4512   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.0871   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6059   -0.5470   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.4262    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    0.6504    1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5633    1.7337    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    1.3941    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    1.3224   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4566    0.9795   -1.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    0.6949   -0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.7551    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9627    1.0959    1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    1.2091    2.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    0.3691    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780    0.0915    2.5073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.0771    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669    1.0435   -0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.9127   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.3068   -1.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    2.5102    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.7492    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8906    2.4215    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    3.8244    0.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1696    2.0932   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    0.8110   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781   -0.4339    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301   -1.5970   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -2.8435   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -1.9031   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -1.2128   -1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -0.9508   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -1.2858   -0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6589   -2.5351   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464   -3.4324    0.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -4.4896   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -3.4672   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672   -1.2459   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.4929   -1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643   -0.6623   -2.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -1.1725   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -1.2927    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408    0.2198    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    2.3784    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893    2.4716    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547    1.5497   -1.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    0.9267   -2.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    0.4294   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0144    0.5316    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981    1.1338    2.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974    2.0664    2.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921    3.5742    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0100    2.5455    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    1.5741   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    0.7571    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    2.2060    1.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    4.2049    0.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3946    2.9088   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9975    2.1650    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5254    0.8643   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389    0.8133   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5748   -0.3242    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258   -0.7648    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454   -1.2423   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8715   -2.8633    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197   -2.9237   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6651   -3.7425   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -1.6111    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -3.0144   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -0.8886   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.4217   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -1.4451    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381   -3.0782   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646   -3.8263    0.6982 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  1  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
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 34 73  1  0
 35 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dihydrocytochalasin C	HMDB
Dihydrocytochalasin D	HMDB

Chemical Formula

C₂₉H₃₉NO₅

Average Molecular Weight

481.633

Monoisotopic Molecular Weight

481.28282336

IUPAC Name

16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-2H,3H,4H,5H,6H,7H,8H,9H,10H,13H,14H,15H,15aH,16H,17H,18H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

Traditional Name

16-benzyl-5,13-dihydroxy-9,15-dimethyl-14-methylidene-3H,4H,5H,6H,7H,8H,9H,10H,13H,15H,15aH,16H,17H,18bH-oxacyclotetradeca[3,2-e]isoindole-2,18-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H39NO5/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/h4-6,8,11-12,14,18-19,22-24,26-27,31,33H,3,7,9-10,13,15-17H2,1-2H3,(H,30,34)

InChI Key

WIULKAASLBZREV-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
2-pyrrolidone
Benzenoid
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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)

Cellular substructure

Membrane (HMDB: HMDB0251302)

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	3.62	ALOGPS
logP	3.7	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	-2.7	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	135.48 m³·mol⁻¹	ChemAxon
Polarizability	53.95 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]-	252.364	30932474
DeepCCS	[M+Na]+	227.593	30932474
AllCCS	[M+H]+	218.8	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	220.7	32859911
AllCCS	[M+Na]+	221.3	32859911
AllCCS	[M-H]-	217.7	32859911
AllCCS	[M+Na-2H]-	219.7	32859911
AllCCS	[M+HCOO]-	222.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
dihydrocytochalasin B	CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)CCC(O)CCCC(C)CC=CC2C(O)C1=C	4460.6	Standard polar	33892256
dihydrocytochalasin B	CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)CCC(O)CCCC(C)CC=CC2C(O)C1=C	3815.9	Standard non polar	33892256
dihydrocytochalasin B	CC1C2C(CC3=CC=CC=C3)NC(=O)C22OC(=O)CCC(O)CCCC(C)CC=CC2C(O)C1=C	3826.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dihydrocytochalasin B,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)CCC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	3784.7	Semi standard non polar	33892256
dihydrocytochalasin B,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)CCC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	3573.3	Standard non polar	33892256
dihydrocytochalasin B,3TMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C)C(=O)C23OC(=O)CCC(O[Si](C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C	4394.0	Standard polar	33892256
dihydrocytochalasin B,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)CCC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4419.1	Semi standard non polar	33892256
dihydrocytochalasin B,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)CCC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4076.9	Standard non polar	33892256
dihydrocytochalasin B,3TBDMS,isomer #1	C=C1C(C)C2C(CC3=CC=CC=C3)N([Si](C)(C)C(C)(C)C)C(=O)C23OC(=O)CCC(O[Si](C)(C)C(C)(C)C)CCCC(C)CC=CC3C1O[Si](C)(C)C(C)(C)C	4553.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cl4-9305800000-682be183a58bedd797ae	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocytochalasin B GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - Dihydrocytochalasin B 10V, Positive-QTOF	splash10-001i-0000900000-600c31fb6a26c08be681	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocytochalasin B 20V, Positive-QTOF	splash10-01q9-0000900000-f1aa1dfb730f65024556	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocytochalasin B 40V, Positive-QTOF	splash10-0f6x-9307500000-60cfe064496a046951e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocytochalasin B 10V, Negative-QTOF	splash10-001i-0000900000-987f6c5de480464dded2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocytochalasin B 20V, Negative-QTOF	splash10-001i-1000900000-a1ee6ec7ecffe620e54d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocytochalasin B 40V, Negative-QTOF	splash10-00kf-4009300000-8974dbb476940b423fac	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

2956

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3064

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 Dihydrocytochalasin B (HMDB0251302)

MOL for HMDB0251302 (Dihydrocytochalasin B)

3D MOL for HMDB0251302 (Dihydrocytochalasin B)

3D SDF for HMDB0251302 (Dihydrocytochalasin B)

3D-SDF for HMDB0251302 (Dihydrocytochalasin B)

PDB for HMDB0251302 (Dihydrocytochalasin B)

3D PDB for HMDB0251302 (Dihydrocytochalasin B)

SMILES for HMDB0251302 (Dihydrocytochalasin B)

INCHI for HMDB0251302 (Dihydrocytochalasin B)

Structure for HMDB0251302 (Dihydrocytochalasin B)

3D Structure for HMDB0251302 (Dihydrocytochalasin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra