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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:47:15 UTC

Update Date

2021-09-26 22:58:45 UTC

HMDB ID

HMDB0248458

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Antcin B

Description

Antcin B belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Based on a literature review a significant number of articles have been published on Antcin B. This compound has been identified in human blood as reported by (PMID: 31557052 ). Antcin b is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Antcin 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

  Mrv1533004161523052D          

 34 37  0  0  0  0            999 V2000
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   -0.1256   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -4.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END

HMDB0248458
     RDKit          3D
Antcin B
 74 77  0  0  0  0  0  0  0  0999 V2000
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 34 74  1  0
M  END

  Mrv1533004161523052D          

 34 37  0  0  0  0            999 V2000
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248458

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)

> <INCHI_KEY>
DVORYMAGXQGBQK-UHFFFAOYSA-N

> <FORMULA>
C29H40O5

> <MOLECULAR_WEIGHT>
468.634

> <EXACT_MASS>
468.287574388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.5156056069408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-methylidene-6-{2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.360250265666667

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.098058860636957

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.845053571718457

> <JCHEM_PKA_STRONGEST_BASIC>
-6.725365011436457

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
131.3001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-methylidene-6-{2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248458
     RDKit          3D
Antcin B
 74 77  0  0  0  0  0  0  0  0999 V2000
   -6.1243   -1.7311   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.6092   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.3386   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.2059    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    0.0390    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.1320    2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.7196    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.4895   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    0.0124   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.4278    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.5403    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -0.5282    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.8563    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.8917    0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -1.9799    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.7440    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.7945    2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.4679   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -1.1295    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -1.1163   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -1.0397   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -0.0409   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279   -0.1705   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    1.0972   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    2.3807   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    0.9767   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    1.8728    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    1.8082    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    2.8688    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    0.3821   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    1.7819   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670    0.1468   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7113   -0.8222   -1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0377    1.1501   -0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -2.3975   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1182   -2.0625   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.1288   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    0.6361   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -1.1723    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    0.5438    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.1492    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.8030    2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.7727    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.7073    2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.8387    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.3318   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.3780   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.7150   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.9247   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3709    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -2.2931   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -2.8073    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.3234    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -1.3953    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.2040    2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -1.6278    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -0.3249    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -1.8203    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.5084   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -2.1428   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -2.0393   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -0.7687   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    1.1675    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    3.2646   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    2.3137   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    2.5490   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    1.3341   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.8903    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.5783    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026    0.5685    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    2.1768   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514    2.4806   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    1.7481   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4056    1.8334   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 16  7  1  0
 26 18  1  0
 16 10  1  0
 28 11  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.234 -11.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.234 -10.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.099  -9.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.433 -10.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.767  -9.505   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.767  -7.965   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.100 -10.275   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.100 -11.815   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.434  -9.505   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.768 -10.275   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.434  -7.965   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.568  -9.505   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.729  -7.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.235  -7.654   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.005  -8.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.512  -9.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.988 -10.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.957 -11.917   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.433 -13.381   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.451 -11.596   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.975 -10.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.830 -11.162   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.494 -11.092   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.464 -12.237   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.970 -12.557   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.476 -12.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.507 -11.733   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -12.013 -12.053   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.031 -10.268   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.061  -9.124   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.524  -9.948   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.049  -8.483   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.542  -8.163   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.066  -6.698   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   33                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   12   15   22                                             
CONECT   22   21                                                            
CONECT   23   17   24   25   31                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   16   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0248458
HETATM    1  C1  UNL     1      -6.124  -1.731  -1.576  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.811  -0.609  -1.004  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.299  -0.339  -0.856  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.942  -0.206   0.559  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.541   0.039   0.992  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.583   0.132   2.503  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.506  -0.720   0.372  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.338  -0.489  -1.103  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.096   0.012  -1.316  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.485   0.428   0.089  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.922   0.540   0.293  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.685  -0.528   0.143  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.023  -1.856   0.164  1.00  0.00           C  
HETATM   14  O1  UNL     1       2.699  -2.892   0.156  1.00  0.00           O  
HETATM   15  C14 UNL     1       0.544  -1.980   0.195  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.116  -0.744   0.843  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.222  -0.794   2.265  1.00  0.00           C  
HETATM   18  C17 UNL     1       4.145  -0.468  -0.043  1.00  0.00           C  
HETATM   19  C18 UNL     1       4.820  -1.129   1.125  1.00  0.00           C  
HETATM   20  C19 UNL     1       4.514  -1.116  -1.367  1.00  0.00           C  
HETATM   21  C20 UNL     1       5.965  -1.040  -1.682  1.00  0.00           C  
HETATM   22  C21 UNL     1       6.706  -0.041  -0.883  1.00  0.00           C  
HETATM   23  O2  UNL     1       7.928  -0.171  -0.790  1.00  0.00           O  
HETATM   24  C22 UNL     1       6.093   1.097  -0.190  1.00  0.00           C  
HETATM   25  C23 UNL     1       6.434   2.381  -0.918  1.00  0.00           C  
HETATM   26  C24 UNL     1       4.594   0.977  -0.167  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.008   1.873   0.879  1.00  0.00           C  
HETATM   28  C26 UNL     1       2.513   1.808   0.659  1.00  0.00           C  
HETATM   29  O3  UNL     1       1.867   2.869   0.807  1.00  0.00           O  
HETATM   30  C27 UNL     1      -6.755   0.382  -0.518  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.431   1.782  -1.097  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.167   0.147  -0.668  1.00  0.00           C  
HETATM   33  O4  UNL     1      -8.711  -0.822  -1.174  1.00  0.00           O  
HETATM   34  O5  UNL     1      -9.038   1.150  -0.173  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.292  -2.398  -1.907  1.00  0.00           H  
HETATM   36  H2  UNL     1      -7.118  -2.062  -1.750  1.00  0.00           H  
HETATM   37  H3  UNL     1      -3.774  -1.129  -1.378  1.00  0.00           H  
HETATM   38  H4  UNL     1      -4.162   0.636  -1.394  1.00  0.00           H  
HETATM   39  H5  UNL     1      -4.254  -1.172   1.079  1.00  0.00           H  
HETATM   40  H6  UNL     1      -4.647   0.544   1.084  1.00  0.00           H  
HETATM   41  H7  UNL     1      -2.393   1.149   0.731  1.00  0.00           H  
HETATM   42  H8  UNL     1      -3.481   0.803   2.707  1.00  0.00           H  
HETATM   43  H9  UNL     1      -2.793  -0.773   3.040  1.00  0.00           H  
HETATM   44  H10 UNL     1      -1.751   0.707   2.945  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.817  -1.839   0.425  1.00  0.00           H  
HETATM   46  H12 UNL     1      -1.955   0.332  -1.510  1.00  0.00           H  
HETATM   47  H13 UNL     1      -1.521  -1.378  -1.743  1.00  0.00           H  
HETATM   48  H14 UNL     1       0.751  -0.715  -1.780  1.00  0.00           H  
HETATM   49  H15 UNL     1       0.132   0.925  -1.946  1.00  0.00           H  
HETATM   50  H16 UNL     1      -0.016   1.371   0.283  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.078  -2.293  -0.726  1.00  0.00           H  
HETATM   52  H18 UNL     1       0.330  -2.807   0.938  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.490  -1.323   2.926  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.177  -1.395   2.428  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.553   0.204   2.687  1.00  0.00           H  
HETATM   56  H22 UNL     1       5.771  -1.628   0.867  1.00  0.00           H  
HETATM   57  H23 UNL     1       5.076  -0.325   1.850  1.00  0.00           H  
HETATM   58  H24 UNL     1       4.150  -1.820   1.640  1.00  0.00           H  
HETATM   59  H25 UNL     1       3.972  -0.508  -2.149  1.00  0.00           H  
HETATM   60  H26 UNL     1       4.175  -2.143  -1.478  1.00  0.00           H  
HETATM   61  H27 UNL     1       6.459  -2.039  -1.569  1.00  0.00           H  
HETATM   62  H28 UNL     1       6.127  -0.769  -2.765  1.00  0.00           H  
HETATM   63  H29 UNL     1       6.450   1.168   0.864  1.00  0.00           H  
HETATM   64  H30 UNL     1       6.368   3.265  -0.233  1.00  0.00           H  
HETATM   65  H31 UNL     1       7.479   2.314  -1.286  1.00  0.00           H  
HETATM   66  H32 UNL     1       5.790   2.549  -1.803  1.00  0.00           H  
HETATM   67  H33 UNL     1       4.226   1.334  -1.158  1.00  0.00           H  
HETATM   68  H34 UNL     1       4.346   2.890   0.690  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.257   1.578   1.907  1.00  0.00           H  
HETATM   70  H36 UNL     1      -6.603   0.569   0.603  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.500   2.177  -0.678  1.00  0.00           H  
HETATM   72  H38 UNL     1      -7.251   2.481  -0.839  1.00  0.00           H  
HETATM   73  H39 UNL     1      -6.342   1.748  -2.186  1.00  0.00           H  
HETATM   74  H40 UNL     1      -9.406   1.833  -0.800  1.00  0.00           H  
CONECT    1    2    2   35   36
CONECT    2    3   30
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6    7   41
CONECT    6   42   43   44
CONECT    7    8   16   45
CONECT    8    9   46   47
CONECT    9   10   48   49
CONECT   10   11   16   50
CONECT   11   12   12   28
CONECT   12   13   18
CONECT   13   14   14   15
CONECT   15   16   51   52
CONECT   16   17
CONECT   17   53   54   55
CONECT   18   19   20   26
CONECT   19   56   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   23   24
CONECT   24   25   26   63
CONECT   25   64   65   66
CONECT   26   27   67
CONECT   27   28   68   69
CONECT   28   29   29
CONECT   30   31   32   70
CONECT   31   71   72   73
CONECT   32   33   33   34
CONECT   34   74
END

HMDB0248458
     RDKit          3D
Antcin B
 74 77  0  0  0  0  0  0  0  0999 V2000
   -6.1243   -1.7311   -1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8112   -0.6092   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994   -0.3386   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -0.2059    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    0.0390    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832    0.1320    2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.7196    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.4895   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963    0.0124   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.4278    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    0.5403    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846   -0.5282    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.8563    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -2.8917    0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439   -1.9799    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163   -0.7440    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.7945    2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.4679   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8203   -1.1295    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -1.1163   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -1.0397   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -0.0409   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9279   -0.1705   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928    1.0972   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    2.3807   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    0.9767   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    1.8728    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    1.8082    0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    2.8688    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549    0.3821   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    1.7819   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1670    0.1468   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7113   -0.8222   -1.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0377    1.1501   -0.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2922   -2.3975   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1182   -2.0625   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.1288   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    0.6361   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536   -1.1723    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    0.5438    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    1.1492    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4812    0.8030    2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.7727    3.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    0.7073    2.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8171   -1.8387    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    0.3318   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -1.3780   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -0.7150   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    0.9247   -1.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.3709    0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -2.2931   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304   -2.8073    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904   -1.3234    2.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -1.3953    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528    0.2040    2.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713   -1.6278    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -0.3249    1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -1.8203    1.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.5084   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -2.1428   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591   -2.0393   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -0.7687   -2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    1.1675    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676    3.2646   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    2.3137   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7898    2.5490   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257    1.3341   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    2.8903    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567    1.5783    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026    0.5685    0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002    2.1768   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2514    2.4806   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    1.7481   -2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4056    1.8334   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 12 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  2 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 16  7  1  0
 26 18  1  0
 16 10  1  0
 28 11  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 15 51  1  0
 15 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 27 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 34 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₅

Average Molecular Weight

468.634

Monoisotopic Molecular Weight

468.287574388

IUPAC Name

2-methyl-3-methylidene-6-{2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

Traditional Name

2-methyl-3-methylidene-6-{2,6,15-trimethyl-5,9,17-trioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}heptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3=O

InChI Identifier

InChI=1S/C29H40O5/c1-15(17(3)27(33)34)7-8-16(2)19-9-10-20-25-23(31)13-21-18(4)22(30)11-12-28(21,5)26(25)24(32)14-29(19,20)6/h16-21H,1,7-14H2,2-6H3,(H,33,34)

InChI Key

DVORYMAGXQGBQK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
11-oxosteroid
7-oxosteroid
Oxosteroid
Medium-chain fatty acid
Cyclohexenone
Fatty acyl
Fatty acid
Unsaturated fatty acid
Ketone
Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.32	ALOGPS
logP	5.36	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	88.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.3 m³·mol⁻¹	ChemAxon
Polarizability	53.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	245.438	30932474
DeepCCS	[M+Na]+	220.855	30932474
AllCCS	[M+H]+	214.2	32859911
AllCCS	[M+H-H2O]+	212.4	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.3	32859911
AllCCS	[M-H]-	215.5	32859911
AllCCS	[M+Na-2H]-	217.7	32859911
AllCCS	[M+HCOO]-	220.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Antcin B	CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3=O	4913.2	Standard polar	33892256
Antcin B	CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3=O	3139.9	Standard non polar	33892256
Antcin B	CC(CCC(=C)C(C)C(O)=O)C1CCC2C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)C1CC3=O	3750.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Antcin B,2TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3750.9	Semi standard non polar	33892256
Antcin B,2TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3635.2	Standard non polar	33892256
Antcin B,2TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	4032.3	Standard polar	33892256
Antcin B,2TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3674.8	Semi standard non polar	33892256
Antcin B,2TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3627.0	Standard non polar	33892256
Antcin B,2TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	4058.6	Standard polar	33892256
Antcin B,2TMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3755.3	Semi standard non polar	33892256
Antcin B,2TMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3582.5	Standard non polar	33892256
Antcin B,2TMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	4033.6	Standard polar	33892256
Antcin B,2TMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3729.3	Semi standard non polar	33892256
Antcin B,2TMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3623.9	Standard non polar	33892256
Antcin B,2TMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	4044.5	Standard polar	33892256
Antcin B,2TMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O	3594.3	Semi standard non polar	33892256
Antcin B,2TMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O	3582.4	Standard non polar	33892256
Antcin B,2TMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O	4196.1	Standard polar	33892256
Antcin B,2TMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3614.7	Semi standard non polar	33892256
Antcin B,2TMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3592.5	Standard non polar	33892256
Antcin B,2TMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	4170.9	Standard polar	33892256
Antcin B,2TMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O	3603.7	Semi standard non polar	33892256
Antcin B,2TMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O	3544.5	Standard non polar	33892256
Antcin B,2TMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O	4184.0	Standard polar	33892256
Antcin B,2TMS,isomer #8	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3593.5	Semi standard non polar	33892256
Antcin B,2TMS,isomer #8	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3565.8	Standard non polar	33892256
Antcin B,2TMS,isomer #8	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	4179.5	Standard polar	33892256
Antcin B,2TMS,isomer #9	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3689.7	Semi standard non polar	33892256
Antcin B,2TMS,isomer #9	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3551.0	Standard non polar	33892256
Antcin B,2TMS,isomer #9	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	4166.0	Standard polar	33892256
Antcin B,3TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3569.3	Semi standard non polar	33892256
Antcin B,3TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3640.9	Standard non polar	33892256
Antcin B,3TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	4047.6	Standard polar	33892256
Antcin B,3TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3586.9	Semi standard non polar	33892256
Antcin B,3TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3645.1	Standard non polar	33892256
Antcin B,3TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	4045.0	Standard polar	33892256
Antcin B,3TMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3559.2	Semi standard non polar	33892256
Antcin B,3TMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	3608.8	Standard non polar	33892256
Antcin B,3TMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C	4057.1	Standard polar	33892256
Antcin B,3TMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3541.1	Semi standard non polar	33892256
Antcin B,3TMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3646.9	Standard non polar	33892256
Antcin B,3TMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	4064.1	Standard polar	33892256
Antcin B,3TMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3645.6	Semi standard non polar	33892256
Antcin B,3TMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3614.7	Standard non polar	33892256
Antcin B,3TMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	4052.1	Standard polar	33892256
Antcin B,3TMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3472.6	Semi standard non polar	33892256
Antcin B,3TMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3620.5	Standard non polar	33892256
Antcin B,3TMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	4197.6	Standard polar	33892256
Antcin B,3TMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3502.3	Semi standard non polar	33892256
Antcin B,3TMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	3592.5	Standard non polar	33892256
Antcin B,3TMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O	4194.7	Standard polar	33892256
Antcin B,4TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3456.3	Semi standard non polar	33892256
Antcin B,4TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3674.0	Standard non polar	33892256
Antcin B,4TMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C)=C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	4066.3	Standard polar	33892256
Antcin B,4TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3476.1	Semi standard non polar	33892256
Antcin B,4TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	3651.0	Standard non polar	33892256
Antcin B,4TMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C)C(C)C1C=C3O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C	4079.8	Standard polar	33892256
Antcin B,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4223.1	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4059.7	Standard non polar	33892256
Antcin B,2TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4210.5	Standard polar	33892256
Antcin B,2TBDMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4142.2	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4022.6	Standard non polar	33892256
Antcin B,2TBDMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4218.1	Standard polar	33892256
Antcin B,2TBDMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4236.5	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	3964.9	Standard non polar	33892256
Antcin B,2TBDMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4203.6	Standard polar	33892256
Antcin B,2TBDMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4185.3	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4023.9	Standard non polar	33892256
Antcin B,2TBDMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4216.3	Standard polar	33892256
Antcin B,2TBDMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O	4081.5	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O	3941.9	Standard non polar	33892256
Antcin B,2TBDMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O	4351.6	Standard polar	33892256
Antcin B,2TBDMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4088.4	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	3953.2	Standard non polar	33892256
Antcin B,2TBDMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4340.8	Standard polar	33892256
Antcin B,2TBDMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O	4075.3	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O	3883.3	Standard non polar	33892256
Antcin B,2TBDMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O	4342.5	Standard polar	33892256
Antcin B,2TBDMS,isomer #8	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4070.7	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #8	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	3920.5	Standard non polar	33892256
Antcin B,2TBDMS,isomer #8	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4340.9	Standard polar	33892256
Antcin B,2TBDMS,isomer #9	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4170.8	Semi standard non polar	33892256
Antcin B,2TBDMS,isomer #9	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	3881.2	Standard non polar	33892256
Antcin B,2TBDMS,isomer #9	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4333.3	Standard polar	33892256
Antcin B,3TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4223.5	Semi standard non polar	33892256
Antcin B,3TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4175.6	Standard non polar	33892256
Antcin B,3TBDMS,isomer #1	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4235.2	Standard polar	33892256
Antcin B,3TBDMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4217.9	Semi standard non polar	33892256
Antcin B,3TBDMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4189.4	Standard non polar	33892256
Antcin B,3TBDMS,isomer #2	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4247.6	Standard polar	33892256
Antcin B,3TBDMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4204.1	Semi standard non polar	33892256
Antcin B,3TBDMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4113.2	Standard non polar	33892256
Antcin B,3TBDMS,isomer #3	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1CC3=O)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4239.6	Standard polar	33892256
Antcin B,3TBDMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4169.3	Semi standard non polar	33892256
Antcin B,3TBDMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4174.5	Standard non polar	33892256
Antcin B,3TBDMS,isomer #4	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(=O)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4252.7	Standard polar	33892256
Antcin B,3TBDMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4306.3	Semi standard non polar	33892256
Antcin B,3TBDMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4113.1	Standard non polar	33892256
Antcin B,3TBDMS,isomer #5	C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O[Si](C)(C)C(C)(C)C	4246.3	Standard polar	33892256
Antcin B,3TBDMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4113.4	Semi standard non polar	33892256
Antcin B,3TBDMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4097.0	Standard non polar	33892256
Antcin B,3TBDMS,isomer #6	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4395.6	Standard polar	33892256
Antcin B,3TBDMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4122.2	Semi standard non polar	33892256
Antcin B,3TBDMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4049.2	Standard non polar	33892256
Antcin B,3TBDMS,isomer #7	C=C(CCC(C)C1CCC2C3=C(C(O[Si](C)(C)C(C)(C)C)=CC21C)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)C1C=C3O[Si](C)(C)C(C)(C)C)C(C)C(=O)O	4396.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-1014900000-ed460314219b92e266d1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Antcin B GC-MS (TBDMS_1_5) - 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 - Antcin B 10V, Positive-QTOF	splash10-11wa-0029800000-5fa38c1f0e9ff5840ab7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin B 20V, Positive-QTOF	splash10-0bt9-1119200000-6103eef7f65136870f23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin B 40V, Positive-QTOF	splash10-0a4l-3439000000-8afaf8ba4630f39bacb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin B 10V, Negative-QTOF	splash10-014i-0000900000-ee824e502c9cb598cdba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin B 20V, Negative-QTOF	splash10-00di-0001900000-dce892da38bc69ea3910	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Antcin B 40V, Negative-QTOF	splash10-0ap0-2009600000-eba18e56b553de56e24b	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

434398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Antcin B

METLIN ID

Not Available

PubChem Compound

496174

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 Antcin B (HMDB0248458)

MOL for HMDB0248458 (Antcin B)

3D MOL for HMDB0248458 (Antcin B)

3D SDF for HMDB0248458 (Antcin B)

3D-SDF for HMDB0248458 (Antcin B)

PDB for HMDB0248458 (Antcin B)

3D PDB for HMDB0248458 (Antcin B)

SMILES for HMDB0248458 (Antcin B)

INCHI for HMDB0248458 (Antcin B)

Structure for HMDB0248458 (Antcin B)

3D Structure for HMDB0248458 (Antcin B)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra