Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:46:46 UTC

Update Date

2021-09-26 22:52:30 UTC

HMDB ID

HMDB0244632

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-Oxodehydroepiandrosterone 3-acetate

Description

7,17-Dioxoandrost-5-en-3-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a significant number of articles have been published on 7,17-Dioxoandrost-5-en-3-yl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-oxodehydroepiandrosterone 3-acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-Oxodehydroepiandrosterone 3-acetate 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


  Mrv1652309102123472D          

 25 28  0  0  0  0            999 V2000
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END

HMDB0244632
     RDKit          3D
7-Oxodehydroepiandrosterone 3-acetate
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.5680    1.1868   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.0111   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -1.1297   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.0359   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.1276   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.1989    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.4707    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.5422    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.8781    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.6857   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.3745   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.0901   -2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.7409   -3.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.2001   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.9131   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.9032   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.3117   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    0.1528   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -0.7210   -0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.2891    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    1.2129    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -1.0346    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.9292    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.9724   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -1.1471   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    1.0458    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    2.0462    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    1.4113   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.9852   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -2.0483    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -0.3025    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.3735    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.5049    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    1.1199    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    1.6010   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.0070    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4762   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -0.9224   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    1.4482    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.7946   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.3201   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    1.0309   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    2.0241   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.3156    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    2.1789    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    0.7636    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.8803    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.2190    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.8273    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.0445    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -2.0514   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.4835   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -2.1582   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25  5  1  0
 24  8  1  0
 24 14  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
M  END


  Mrv1652309102123472D          

 25 28  0  0  0  0            999 V2000
   -2.0022   -3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -3.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 24  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244632

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3C(=O)C=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3

> <INCHI_KEY>
VVSMJVQHDZUPIL-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61249283212541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyl-9,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
3.239325068666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.965237723974287

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.203401425557452

> <JCHEM_PKA_STRONGEST_BASIC>
-5.116837261426718

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
94.45439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-9,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244632
     RDKit          3D
7-Oxodehydroepiandrosterone 3-acetate
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.5680    1.1868   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.0111   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -1.1297   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.0359   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.1276   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.1989    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.4707    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.5422    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.8781    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.6857   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.3745   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.0901   -2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.7409   -3.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.2001   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.9131   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.9032   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.3117   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    0.1528   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -0.7210   -0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.2891    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    1.2129    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -1.0346    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.9292    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.9724   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -1.1471   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    1.0458    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    2.0462    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    1.4113   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.9852   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -2.0483    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -0.3025    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.3735    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.5049    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    1.1199    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    1.6010   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.0070    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4762   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -0.9224   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    1.4482    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.7946   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.3201   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    1.0309   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    2.0241   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.3156    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    2.1789    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    0.7636    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.8803    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.2190    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.8273    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.0445    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -2.0514   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.4835   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -2.1582   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25  5  1  0
 24  8  1  0
 24 14  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.737  -6.112   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.229  -7.018   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.828  -7.111   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.882  -1.600   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18   25                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   22   24                                             
CONECT   13   12   14   20                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    8   19                                                  
CONECT   19   18    5                                                       
CONECT   20   13   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   12   23                                                  
CONECT   23   22                                                            
CONECT   24   12                                                            
CONECT   25    8                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0244632
HETATM    1  C1  UNL     1       6.568   1.187  -0.000  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.691  -0.011  -0.047  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.265  -1.130  -0.115  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.326   0.036  -0.021  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.483  -1.128  -0.066  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.730  -1.199   1.204  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.258  -1.471   1.076  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.577  -0.542   0.099  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.754   0.878   0.556  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.291  -0.686  -1.181  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.623  -0.375  -2.287  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.758   0.090  -2.255  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.177   0.741  -3.231  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.612  -0.200  -1.118  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.324   0.913  -0.462  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.015   1.903  -1.322  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.366   1.312  -1.688  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.540   0.153  -0.790  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.368  -0.721  -0.938  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.522   0.289   0.282  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.946   1.213   1.376  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.098  -1.035   0.843  1.00  0.00           C  
HETATM   23  C19 UNL     1      -1.634  -0.929   1.211  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.838  -0.972  -0.073  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.680  -1.147  -1.320  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.431   1.046   0.681  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.946   2.046   0.324  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.895   1.411  -1.043  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.193  -1.985  -0.123  1.00  0.00           H  
HETATM   30  H5  UNL     1       3.133  -2.048   1.834  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.929  -0.302   1.862  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.802  -1.373   2.063  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.156  -2.505   0.657  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.287   1.120   1.509  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.539   1.601  -0.270  1.00  0.00           H  
HETATM   36  H11 UNL     1       1.865   1.007   0.725  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.143  -0.476  -3.255  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.408  -0.922  -1.481  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.769   1.448   0.331  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.267   2.795  -0.671  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.471   2.320  -2.161  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.395   1.031  -2.762  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.201   2.024  -1.531  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.048   1.316   1.457  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.434   2.179   1.262  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.628   0.764   2.354  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.197  -1.880   0.133  1.00  0.00           H  
HETATM   48  H23 UNL     1      -3.732  -1.219   1.752  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.415  -1.827   1.851  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.413  -0.045   1.813  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.808  -2.051  -0.378  1.00  0.00           H  
HETATM   52  H27 UNL     1       3.166  -0.484  -2.088  1.00  0.00           H  
HETATM   53  H28 UNL     1       2.655  -2.158  -1.779  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   25   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   10   24
CONECT    9   34   35   36
CONECT   10   11   11   25
CONECT   11   12   37
CONECT   12   13   13   14
CONECT   14   15   24   38
CONECT   15   16   20   39
CONECT   16   17   40   41
CONECT   17   18   42   43
CONECT   18   19   19   20
CONECT   20   21   22
CONECT   21   44   45   46
CONECT   22   23   47   48
CONECT   23   24   49   50
CONECT   24   51
CONECT   25   52   53
END

HMDB0244632
     RDKit          3D
7-Oxodehydroepiandrosterone 3-acetate
 53 56  0  0  0  0  0  0  0  0999 V2000
    6.5680    1.1868   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.0111   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2650   -1.1297   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    0.0359   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -1.1276   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298   -1.1989    1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -1.4707    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.5422    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.8781    0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.6857   -1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.3745   -2.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7576    0.0901   -2.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770    0.7409   -3.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -0.2001   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3241    0.9131   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155    1.9032   -1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659    1.3117   -1.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    0.1528   -0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -0.7210   -0.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    0.2891    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    1.2129    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -1.0346    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6340   -0.9292    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.9724   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799   -1.1471   -1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312    1.0458    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458    2.0462    0.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8946    1.4113   -1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -1.9852   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -2.0483    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9290   -0.3025    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -1.3735    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1563   -2.5049    0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    1.1199    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    1.6010   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    1.0070    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.4762   -3.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -0.9224   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    1.4482    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    2.7946   -0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    2.3201   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    1.0309   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011    2.0241   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485    1.3156    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4340    2.1789    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6278    0.7636    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -1.8803    0.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7318   -1.2190    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.8273    1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4129   -0.0445    1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -2.0514   -0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -0.4835   -2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -2.1582   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 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
 20 22  1  0
 22 23  1  0
 23 24  1  0
 10 25  1  0
 25  5  1  0
 24  8  1  0
 24 14  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
 11 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,17-Dioxoandrost-5-en-3-yl acetic acid	Generator
7-Oxodehydroepiandrosterone 3-acetic acid	Generator

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.451

Monoisotopic Molecular Weight

344.198759382

IUPAC Name

2,15-dimethyl-9,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

Traditional Name

2,15-dimethyl-9,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3C(=O)C=C2C1

InChI Identifier

InChI=1S/C21H28O4/c1-12(22)25-14-6-8-20(2)13(10-14)11-17(23)19-15-4-5-18(24)21(15,3)9-7-16(19)20/h11,14-16,19H,4-10H2,1-3H3

InChI Key

VVSMJVQHDZUPIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androstane-skeleton
17-oxosteroid
7-oxosteroid
Oxosteroid
Delta-5-steroid
Cyclohexenone
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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)

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	2.3	ALOGPS
logP	3.24	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	17.2	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	94.45 m³·mol⁻¹	ChemAxon
Polarizability	38.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	178.017	30932474
DeepCCS	[M-H]-	175.659	30932474
DeepCCS	[M-2H]-	209.574	30932474
DeepCCS	[M+Na]+	185.062	30932474
AllCCS	[M+H]+	185.8	32859911
AllCCS	[M+H-H2O]+	183.1	32859911
AllCCS	[M+NH4]+	188.3	32859911
AllCCS	[M+Na]+	189.0	32859911
AllCCS	[M-H]-	188.0	32859911
AllCCS	[M+Na-2H]-	188.3	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Oxodehydroepiandrosterone 3-acetate	CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3C(=O)C=C2C1	3719.1	Standard polar	33892256
7-Oxodehydroepiandrosterone 3-acetate	CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3C(=O)C=C2C1	2685.7	Standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate	CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3C(=O)C=C2C1	2919.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Oxodehydroepiandrosterone 3-acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C)=C3C4CCC(=O)C4(C)CCC32)C1	2883.8	Semi standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C)=C3C4CCC(=O)C4(C)CCC32)C1	2781.1	Standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C)=C3C4CCC(=O)C4(C)CCC32)C1	3294.5	Standard polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TMS,isomer #2	CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	2863.3	Semi standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TMS,isomer #2	CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	2650.9	Standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TMS,isomer #2	CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	3275.2	Standard polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,2TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C)=C3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	2893.7	Semi standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,2TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C)=C3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	2759.9	Standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,2TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C)=C3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	3279.1	Standard polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C3C4CCC(=O)C4(C)CCC32)C1	3101.6	Semi standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C3C4CCC(=O)C4(C)CCC32)C1	3034.1	Standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C3C4CCC(=O)C4(C)CCC32)C1	3440.8	Standard polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	3106.3	Semi standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	2828.6	Standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,1TBDMS,isomer #2	CC(=O)OC1CCC2(C)C(=CC(=O)C3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	3420.7	Standard polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	3350.2	Semi standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	3080.9	Standard non polar	33892256
7-Oxodehydroepiandrosterone 3-acetate,2TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CC(O[Si](C)(C)C(C)(C)C)=C3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	3507.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Oxodehydroepiandrosterone 3-acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mo-3496000000-328d8239260626abeee7	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Oxodehydroepiandrosterone 3-acetate 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 - 7-Oxodehydroepiandrosterone 3-acetate 10V, Positive-QTOF	splash10-0002-0039000000-b5790de05095f7664d06	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Oxodehydroepiandrosterone 3-acetate 20V, Positive-QTOF	splash10-00ks-1296000000-32191cb42901f2e0a015	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Oxodehydroepiandrosterone 3-acetate 40V, Positive-QTOF	splash10-00kb-3952000000-c10fc0bf28ba96b0dfb4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Oxodehydroepiandrosterone 3-acetate 10V, Negative-QTOF	splash10-0006-0009000000-104f4d9a96fcb2ba2a96	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Oxodehydroepiandrosterone 3-acetate 20V, Negative-QTOF	splash10-0zfu-0039000000-70a91980e5766059bfb3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Oxodehydroepiandrosterone 3-acetate 40V, Negative-QTOF	splash10-0a4l-9073000000-e7c694af96e315114716	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

248225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

281902

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 7-Oxodehydroepiandrosterone 3-acetate (HMDB0244632)

MOL for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

3D MOL for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

3D SDF for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

3D-SDF for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

PDB for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

3D PDB for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

SMILES for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

INCHI for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

Structure for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

3D Structure for HMDB0244632 (7-Oxodehydroepiandrosterone 3-acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra