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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:12:56 UTC

Update Date

2022-03-07 02:57:03 UTC

HMDB ID

HMDB0041527

Secondary Accession Numbers

HMDB41527

Metabolite Identification

Common Name

3-Dehydroteasterone

Description

3-Dehydroteasterone belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. 3-Dehydroteasterone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061312442D          

 32 35  0  0  0  0            999 V2000
    1.6892   -5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -6.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985   -6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   -4.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8692   -4.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125   -7.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7916   -6.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4055   -7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9846   -6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096   -5.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6407   -4.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7645   -6.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2817   -5.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -6.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026   -5.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4477   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1506   -6.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5715   -6.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8326   -6.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -4.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15  1  1  0  0  0  0
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 25 16  1  0  0  0  0
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 27  5  1  0  0  0  0
 27 12  1  0  0  0  0
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 29 18  2  0  0  0  0
 30 24  2  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
M  END

HMDB0041527
     RDKit          3D
3-Dehydroteasterone
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.7905   -0.3861   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061312442D          

 32 35  0  0  0  0            999 V2000
    1.6892   -5.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0041527

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3

> <INCHI_KEY>
SVBMASFUJDIDJC-UHFFFAOYSA-N

> <FORMULA>
C28H46O4

> <MOLECULAR_WEIGHT>
446.6624

> <EXACT_MASS>
446.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
53.42710506238984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.784023192666669

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.079935513869657

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655641230567355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254723053919168

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
126.83129999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041527
     RDKit          3D
3-Dehydroteasterone
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.7905   -0.3861   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182    0.4944   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5545    1.2102    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2975    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -1.3131    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.9377    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.7931   -0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.0748    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.8538   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.6229    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -1.4924   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.3691    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    1.4531   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    1.6633   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.1704    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    0.9572    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    2.0720   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    1.9092   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    2.8938   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    0.5669   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671    0.5993   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    0.8467    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2980    1.1872    0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292    0.6729    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -0.4931    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.4912   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -1.8553   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -0.3357   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.4620    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.2699   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.0903    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.3496    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -1.2974   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197    0.2495   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.5647   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    1.2985   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061    0.5100    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    1.5535    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    2.1143   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    0.3852    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -2.1676    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.6696    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -0.7545    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.5853    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -2.6953   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.6982    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.8059   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.2946    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.5250   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.0907   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -1.6585   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    0.9537    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.2499   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.4507   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    1.0508   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    2.7303   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    1.9037    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.0864    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    2.0574   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    3.0255   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    0.2707   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693   -0.3048   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    1.4544   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325    0.4096    2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    1.6081    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -1.4178    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.4675    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -1.9049   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -2.6370   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -2.0629   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.4138   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.3070    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -2.4594   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.0854   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -2.1853    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.4141    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.1692    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.1233    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  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
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.153 -10.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.487 -12.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.820  -8.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.821 -12.489   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.418 -11.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.051 -12.910   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.316  -8.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.823  -8.327   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.063 -13.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.544 -12.590   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.557 -13.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.038 -12.270   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.618 -10.942   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.129  -8.837   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.487 -10.949   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.820 -10.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.821 -10.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.094 -12.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.099  -9.981   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.155 -10.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.593  -9.661   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.575 -11.446   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.112 -10.621   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.636  -9.157   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.154 -10.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.488 -10.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.562 -10.805   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.081 -11.766   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.600 -12.726   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.666  -8.012   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       7.154 -12.489   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.488  -8.639   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   17                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9   11   18                                                       
CONECT   10   12   22                                                       
CONECT   11    9   28                                                       
CONECT   12   10   27                                                       
CONECT   13   18   23                                                       
CONECT   14   19   24                                                       
CONECT   15    1    2   16                                                  
CONECT   16    3   15   25                                                  
CONECT   17    4   20   26                                                  
CONECT   18    9   13   29                                                  
CONECT   19   14   21   22                                                  
CONECT   20    7   17   27                                                  
CONECT   21    8   19   27                                                  
CONECT   22   10   19   28                                                  
CONECT   23   13   24   28                                                  
CONECT   24   14   23   30                                                  
CONECT   25   16   26   31                                                  
CONECT   26   17   25   32                                                  
CONECT   27    5   12   20   21                                             
CONECT   28    6   11   22   23                                             
CONECT   29   18                                                            
CONECT   30   24                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0041527
HETATM    1  C1  UNL     1       6.791  -0.386  -1.261  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.318   0.494  -0.106  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.554   1.210   0.469  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.672  -0.298   0.970  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.654  -1.313   1.546  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.389  -0.938   0.574  1.00  0.00           C  
HETATM    7  O1  UNL     1       4.577  -1.793  -0.502  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.299   0.075   0.369  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.511   0.854  -0.740  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.931  -0.623   0.212  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.014  -1.492  -0.981  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.849   0.369   0.297  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.819   1.453  -0.733  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.669   1.663  -1.079  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.328   1.170   0.187  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.787   0.957   0.103  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.367   2.072  -0.779  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.824   1.909  -0.951  1.00  0.00           C  
HETATM   19  O3  UNL     1      -5.547   2.894  -0.862  1.00  0.00           O  
HETATM   20  C17 UNL     1      -5.373   0.567  -1.224  1.00  0.00           C  
HETATM   21  C18 UNL     1      -6.867   0.599  -1.071  1.00  0.00           C  
HETATM   22  C19 UNL     1      -7.191   0.847   0.342  1.00  0.00           C  
HETATM   23  O4  UNL     1      -8.298   1.187   0.688  1.00  0.00           O  
HETATM   24  C20 UNL     1      -6.129   0.673   1.365  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.217  -0.493   1.049  1.00  0.00           C  
HETATM   26  C22 UNL     1      -4.721  -0.491  -0.360  1.00  0.00           C  
HETATM   27  C23 UNL     1      -5.077  -1.855  -0.967  1.00  0.00           C  
HETATM   28  C24 UNL     1      -3.242  -0.336  -0.479  1.00  0.00           C  
HETATM   29  C25 UNL     1      -2.502  -1.462   0.199  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.026  -1.270  -0.230  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.543  -0.090   0.524  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.799  -0.350   2.016  1.00  0.00           C  
HETATM   33  H1  UNL     1       7.292  -1.297  -0.914  1.00  0.00           H  
HETATM   34  H2  UNL     1       7.520   0.249  -1.843  1.00  0.00           H  
HETATM   35  H3  UNL     1       5.947  -0.565  -1.945  1.00  0.00           H  
HETATM   36  H4  UNL     1       5.713   1.299  -0.537  1.00  0.00           H  
HETATM   37  H5  UNL     1       8.406   0.510   0.398  1.00  0.00           H  
HETATM   38  H6  UNL     1       7.361   1.554   1.508  1.00  0.00           H  
HETATM   39  H7  UNL     1       7.796   2.114  -0.135  1.00  0.00           H  
HETATM   40  H8  UNL     1       5.439   0.385   1.838  1.00  0.00           H  
HETATM   41  H9  UNL     1       6.809  -2.168   0.876  1.00  0.00           H  
HETATM   42  H10 UNL     1       6.250  -1.670   2.522  1.00  0.00           H  
HETATM   43  H11 UNL     1       7.585  -0.754   1.775  1.00  0.00           H  
HETATM   44  H12 UNL     1       4.096  -1.585   1.488  1.00  0.00           H  
HETATM   45  H13 UNL     1       4.851  -2.695  -0.253  1.00  0.00           H  
HETATM   46  H14 UNL     1       3.191   0.698   1.306  1.00  0.00           H  
HETATM   47  H15 UNL     1       3.410   1.806  -0.460  1.00  0.00           H  
HETATM   48  H16 UNL     1       1.897  -1.295   1.108  1.00  0.00           H  
HETATM   49  H17 UNL     1       2.399  -2.525  -0.729  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.775  -1.091  -1.722  1.00  0.00           H  
HETATM   51  H19 UNL     1       1.118  -1.659  -1.567  1.00  0.00           H  
HETATM   52  H20 UNL     1       1.096   0.954   1.279  1.00  0.00           H  
HETATM   53  H21 UNL     1       1.401   1.250  -1.642  1.00  0.00           H  
HETATM   54  H22 UNL     1       1.138   2.451  -0.357  1.00  0.00           H  
HETATM   55  H23 UNL     1      -0.966   1.051  -1.945  1.00  0.00           H  
HETATM   56  H24 UNL     1      -0.894   2.730  -1.276  1.00  0.00           H  
HETATM   57  H25 UNL     1      -1.104   1.904   0.986  1.00  0.00           H  
HETATM   58  H26 UNL     1      -3.285   1.086   1.087  1.00  0.00           H  
HETATM   59  H27 UNL     1      -2.893   2.057  -1.779  1.00  0.00           H  
HETATM   60  H28 UNL     1      -3.114   3.025  -0.275  1.00  0.00           H  
HETATM   61  H29 UNL     1      -5.165   0.271  -2.283  1.00  0.00           H  
HETATM   62  H30 UNL     1      -7.369  -0.305  -1.490  1.00  0.00           H  
HETATM   63  H31 UNL     1      -7.243   1.454  -1.660  1.00  0.00           H  
HETATM   64  H32 UNL     1      -6.633   0.410   2.340  1.00  0.00           H  
HETATM   65  H33 UNL     1      -5.579   1.608   1.569  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.817  -1.418   1.295  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.399  -0.468   1.803  1.00  0.00           H  
HETATM   68  H36 UNL     1      -6.123  -1.905  -1.271  1.00  0.00           H  
HETATM   69  H37 UNL     1      -4.942  -2.637  -0.171  1.00  0.00           H  
HETATM   70  H38 UNL     1      -4.357  -2.063  -1.792  1.00  0.00           H  
HETATM   71  H39 UNL     1      -2.990  -0.414  -1.571  1.00  0.00           H  
HETATM   72  H40 UNL     1      -2.575  -1.307   1.289  1.00  0.00           H  
HETATM   73  H41 UNL     1      -2.833  -2.459  -0.111  1.00  0.00           H  
HETATM   74  H42 UNL     1      -1.106  -1.085  -1.324  1.00  0.00           H  
HETATM   75  H43 UNL     1      -0.526  -2.185   0.067  1.00  0.00           H  
HETATM   76  H44 UNL     1      -0.794  -1.414   2.258  1.00  0.00           H  
HETATM   77  H45 UNL     1      -1.703   0.169   2.377  1.00  0.00           H  
HETATM   78  H46 UNL     1       0.049   0.123   2.592  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3    4   36
CONECT    3   37   38   39
CONECT    4    5    6   40
CONECT    5   41   42   43
CONECT    6    7    8   44
CONECT    7   45
CONECT    8    9   10   46
CONECT    9   47
CONECT   10   11   12   48
CONECT   11   49   50   51
CONECT   12   13   31   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   31   57
CONECT   16   17   28   58
CONECT   17   18   59   60
CONECT   18   19   19   20
CONECT   20   21   26   61
CONECT   21   22   62   63
CONECT   22   23   23   24
CONECT   24   25   64   65
CONECT   25   26   66   67
CONECT   26   27   28
CONECT   27   68   69   70
CONECT   28   29   71
CONECT   29   30   72   73
CONECT   30   31   74   75
CONECT   31   32
CONECT   32   76   77   78
END

HMDB0041527
     RDKit          3D
3-Dehydroteasterone
 78 81  0  0  0  0  0  0  0  0999 V2000
    6.7905   -0.3861   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3182    0.4944   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5545    1.2102    0.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2975    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6536   -1.3131    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3894   -0.9377    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766   -1.7931   -0.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    0.0748    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    0.8538   -0.7401 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.6229    0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -1.4924   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    0.3691    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    1.4531   -0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688    1.6633   -1.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    1.1704    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869    0.9572    0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672    2.0720   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8240    1.9092   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5469    2.8938   -0.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3731    0.5669   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671    0.5993   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1907    0.8467    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2980    1.1872    0.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1292    0.6729    1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -0.4931    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.4912   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775   -1.8553   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -0.3357   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.4620    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0263   -1.2699   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426   -0.0903    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987   -0.3496    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -1.2974   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197    0.2495   -1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -0.5647   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    1.2985   -0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4061    0.5100    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3614    1.5535    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957    2.1143   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4393    0.3852    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085   -2.1676    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.6696    2.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -0.7545    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.5853    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507   -2.6953   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915    0.6982    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4096    1.8059   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -1.2946    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -2.5250   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.0907   -1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -1.6585   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    0.9537    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.2499   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.4507   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660    1.0508   -1.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    2.7303   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038    1.9037    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849    1.0864    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929    2.0574   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    3.0255   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1648    0.2707   -2.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3693   -0.3048   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2425    1.4544   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325    0.4096    2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    1.6081    1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173   -1.4178    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.4675    1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1228   -1.9049   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422   -2.6370   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3571   -2.0629   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -0.4138   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -1.3070    1.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -2.4594   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1064   -1.0854   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5259   -2.1853    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -1.4141    2.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027    0.1692    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    0.1233    2.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  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
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 12  1  0
 31 15  1  0
 28 16  1  0
 26 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  7 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 20 61  1  0
 21 62  1  0
 21 63  1  0
 24 64  1  0
 24 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22,23-Dihydroxy-24-methylcholestane-3,6-dione	HMDB
22,23-Dihydroxyergostane-3,6-dione	HMDB

Chemical Formula

C₂₈H₄₆O₄

Average Molecular Weight

446.6624

Monoisotopic Molecular Weight

446.33960996

IUPAC Name

14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

Traditional Name

14-(3,4-dihydroxy-5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione

CAS Registry Number

124853-28-7

SMILES

CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3

InChI Key

SVBMASFUJDIDJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0041527)
Cell membrane (HMDB: HMDB0041527)

Biofluid or Excreta

Urine (HMDB: HMDB0041527)

Tissue substructure

Hepatic tissue (HMDB: HMDB0041527)

Cellular substructure

Extracellular (HMDB: HMDB0041527)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041527)

Source

Endogenous

Endogenous (HMDB: HMDB0041527)

Plant

Animal

Animal (HMDB: HMDB0041527)

Exogenous

Food

Food (HMDB: HMDB0041527)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0041527)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0041527)

Cellular process

Cell signaling (HMDB: HMDB0041527)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0041527)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041527)

Nutrient

Nutrient (HMDB: HMDB0041527)

Molecular messenger

Signaling molecule (HMDB: HMDB0041527)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041527)

Emulsifier (HMDB: HMDB0041527)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178 °C	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
Water Solubility	0.0093 g/L	ALOGPS
logP	3.83	ALOGPS
logP	4.78	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.83 m³·mol⁻¹	ChemAxon
Polarizability	53.43 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
DarkChem	[M+H]+	203.723	31661259
DarkChem	[M-H]-	198.359	31661259
DeepCCS	[M-2H]-	237.546	30932474
DeepCCS	[M+Na]+	212.703	30932474
AllCCS	[M+H]+	211.6	32859911
AllCCS	[M+H-H2O]+	209.7	32859911
AllCCS	[M+NH4]+	213.2	32859911
AllCCS	[M+Na]+	213.7	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	212.0	32859911
AllCCS	[M+HCOO]-	214.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Dehydroteasterone	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3091.8	Standard polar	33892256
3-Dehydroteasterone	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3511.9	Standard non polar	33892256
3-Dehydroteasterone	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3772.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Dehydroteasterone,1TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3773.7	Semi standard non polar	33892256
3-Dehydroteasterone,1TMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3752.4	Semi standard non polar	33892256
3-Dehydroteasterone,1TMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3696.7	Semi standard non polar	33892256
3-Dehydroteasterone,1TMS,isomer #4	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3767.3	Semi standard non polar	33892256
3-Dehydroteasterone,1TMS,isomer #5	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3809.2	Semi standard non polar	33892256
3-Dehydroteasterone,1TMS,isomer #6	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3790.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3662.2	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #10	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3615.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #11	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3732.5	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #12	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3709.9	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #13	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3707.5	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3532.7	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3603.4	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3682.6	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #5	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3625.7	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #6	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3521.8	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #7	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3585.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #8	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3662.8	Semi standard non polar	33892256
3-Dehydroteasterone,2TMS,isomer #9	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3607.4	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3457.4	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3661.8	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #10	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3568.3	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #10	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3624.3	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #11	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3535.6	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #11	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3480.7	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #12	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3529.1	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #12	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3476.5	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3502.4	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3540.1	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3594.2	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3598.1	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3521.2	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3590.3	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #5	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3480.0	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #5	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3610.7	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #6	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3589.8	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #6	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3645.6	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #7	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3553.7	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #7	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3507.2	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #8	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3540.4	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #8	CC(C)C(C)C(O[Si](C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3499.9	Standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #9	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3461.5	Semi standard non polar	33892256
3-Dehydroteasterone,3TMS,isomer #9	CC(C)C(C)C(O)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3580.1	Standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3408.2	Semi standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3653.0	Standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3505.6	Semi standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C)=C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3680.4	Standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3471.9	Semi standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3558.5	Standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3457.1	Semi standard non polar	33892256
3-Dehydroteasterone,4TMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C)C4C=C(O[Si](C)(C)C)CCC4(C)C3CCC12C	3553.9	Standard non polar	33892256
3-Dehydroteasterone,1TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	4011.0	Semi standard non polar	33892256
3-Dehydroteasterone,1TBDMS,isomer #2	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	3999.9	Semi standard non polar	33892256
3-Dehydroteasterone,1TBDMS,isomer #3	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3950.0	Semi standard non polar	33892256
3-Dehydroteasterone,1TBDMS,isomer #4	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	3989.7	Semi standard non polar	33892256
3-Dehydroteasterone,1TBDMS,isomer #5	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4029.8	Semi standard non polar	33892256
3-Dehydroteasterone,1TBDMS,isomer #6	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4014.3	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C	4140.2	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #10	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4089.0	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #11	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4198.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #12	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4171.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #13	CC(C)C(C)C(O)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4154.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3994.9	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	4046.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4142.8	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #5	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4056.9	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #6	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	3986.2	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #7	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	4029.1	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #8	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4125.0	Semi standard non polar	33892256
3-Dehydroteasterone,2TBDMS,isomer #9	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4050.9	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	4131.8	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #1	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(=O)CCC4(C)C3CCC12C	4387.2	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #10	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4221.3	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #10	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4204.2	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #11	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4189.4	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #11	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3998.6	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #12	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4172.2	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #12	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4013.8	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	4162.7	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #2	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(=O)CCC4(C)C3CCC12C	4128.4	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4239.2	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #3	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4208.6	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4189.2	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #4	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(=O)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4234.8	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #5	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4124.2	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #5	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4215.0	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #6	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4229.1	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #6	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4231.4	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #7	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4197.4	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #7	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4025.2	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #8	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4178.8	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #8	CC(C)C(C)C(O[Si](C)(C)C(C)(C)C)C(O)C(C)C1CCC2C3C=C(O[Si](C)(C)C(C)(C)C)C4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC12C	4037.7	Standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #9	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4120.3	Semi standard non polar	33892256
3-Dehydroteasterone,3TBDMS,isomer #9	CC(C)C(C)C(O)C(O[Si](C)(C)C(C)(C)C)C(C)C1CCC2C3CC(O[Si](C)(C)C(C)(C)C)=C4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4184.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dehydroteasterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-005d-6335900000-a044881e6b0e7c882682	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dehydroteasterone GC-MS (2 TMS) - 70eV, Positive	splash10-004i-2210090000-82d8e0ea10eb3c84da17	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dehydroteasterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 10V, Positive-QTOF	splash10-002b-1101900000-b10247b4448a1671dda4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 20V, Positive-QTOF	splash10-0g29-9218600000-279a193d2eb7190ef47f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 40V, Positive-QTOF	splash10-0zfs-9244400000-97aafaff52dc2b5e9cf3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 10V, Negative-QTOF	splash10-0002-0000900000-fc53bfde24a2ab6744d8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 20V, Negative-QTOF	splash10-00tb-6309800000-6ab69f5021f80a3de16b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 40V, Negative-QTOF	splash10-0600-9113200000-3384b384dd6bb9c357c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 10V, Negative-QTOF	splash10-0002-0000900000-729fa5a1f21a6c7f0ef3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 20V, Negative-QTOF	splash10-002b-0303900000-fcb8b5e73e40bf17f6e7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 40V, Negative-QTOF	splash10-07bb-3019400000-1c6c6b4ffdf5008cd1ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 10V, Positive-QTOF	splash10-00kb-0057900000-2b7f68b70579da1ebea7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 20V, Positive-QTOF	splash10-014i-3249100000-c0a0e9e8dec685c1af32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dehydroteasterone 40V, Positive-QTOF	splash10-000i-6931000000-93140dc7d0c018065916	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB021504

KNApSAcK ID

C00007262

Chemspider ID

21234468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14353978

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3-Dehydroteasterone (HMDB0041527)

MOL for HMDB0041527 (3-Dehydroteasterone)

3D MOL for HMDB0041527 (3-Dehydroteasterone)

3D SDF for HMDB0041527 (3-Dehydroteasterone)

3D-SDF for HMDB0041527 (3-Dehydroteasterone)

PDB for HMDB0041527 (3-Dehydroteasterone)

3D PDB for HMDB0041527 (3-Dehydroteasterone)

SMILES for HMDB0041527 (3-Dehydroteasterone)

INCHI for HMDB0041527 (3-Dehydroteasterone)

Structure for HMDB0041527 (3-Dehydroteasterone)

3D Structure for HMDB0041527 (3-Dehydroteasterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra