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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:06:33 UTC

Update Date

2021-09-26 23:02:41 UTC

HMDB ID

HMDB0250951

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dehydroepiandrosterone acetate

Description

17-Oxoandrost-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. 17-Oxoandrost-5-en-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Dehydroepiandrosterone acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dehydroepiandrosterone 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

HMDB0250951
     RDKit          3D
Dehydroepiandrosterone acetate
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.0201    0.2024    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -0.0468    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758   -0.7486   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.4674    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.2067    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.5349   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.5653   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    0.2307   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -0.2844   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.7660    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.8408    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.0677   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.8688   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.6957   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    0.3517   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    1.5160   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    1.0528    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.5498    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.2084    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -1.2220    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    0.0405    1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.6665    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.4268   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -0.5562    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.3664    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -0.6051    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    1.1519    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -0.4346   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.3081    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    1.8559   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.1650    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    2.1108   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.3817   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.2394   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.0171   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -2.5844    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -2.5479    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -2.8540   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.9059   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -1.6612   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.0318   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.6620   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.4070   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    1.8645   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.0512    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -1.0271    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -2.2621    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.9085    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.7444    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.7787    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.2873    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.2505   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.0635    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -1.4890    1.3002 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24  5  1  0
 23  8  1  0
 23 13  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END


  Mrv1533004171519552D          

 24 27  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
    1.8069   -1.1414    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
    4.3228   -0.7393    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
    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
    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
    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
  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
  8 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250951

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3

> <INCHI_KEY>
NCMZQTLCXHGLOK-UHFFFAOYSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17100968123319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.8028304656666663

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.957705855662965

> <JCHEM_PKA_STRONGEST_BASIC>
-6.8771424106410555

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
93.81039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250951
     RDKit          3D
Dehydroepiandrosterone acetate
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.0201    0.2024    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -0.0468    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758   -0.7486   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.4674    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.2067    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.5349   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.5653   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    0.2307   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -0.2844   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.7660    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.8408    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.0677   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.8688   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.6957   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    0.3517   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    1.5160   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    1.0528    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.5498    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.2084    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -1.2220    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    0.0405    1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.6665    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.4268   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -0.5562    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.3664    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -0.6051    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    1.1519    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -0.4346   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.3081    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    1.8559   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.1650    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    2.1108   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.3817   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.2394   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.0171   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -2.5844    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -2.5479    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -2.8540   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.9059   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -1.6612   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.0318   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.6620   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.4070   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    1.8645   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.0512    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -1.0271    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -2.2621    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.9085    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.7444    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.7787    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.2873    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.2505   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.0635    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -1.4890    1.3002 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24  5  1  0
 23  8  1  0
 23 13  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -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       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.882  -1.600   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.810  -5.298   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   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   23                                             
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   15   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    8   24                                                  
CONECT   24   23    5                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0250951
HETATM    1  C1  UNL     1       7.020   0.202   1.033  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.726  -0.047   0.321  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.676  -0.749  -0.736  1.00  0.00           O  
HETATM    4  O2  UNL     1       4.525   0.467   0.769  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.303   0.207   0.059  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.739   1.535  -0.330  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.271   1.565  -0.524  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.614   0.231  -0.622  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.769  -0.284  -2.048  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.111  -0.766   0.335  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.341  -1.841   0.558  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.957  -2.068  -0.099  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.545  -0.869  -0.746  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.016  -0.696  -0.526  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.507   0.352  -1.508  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.991   1.516  -0.717  1.00  0.00           C  
HETATM   17  C15 UNL     1      -4.160   1.053   0.667  1.00  0.00           C  
HETATM   18  O3  UNL     1      -4.798   1.550   1.574  1.00  0.00           O  
HETATM   19  C16 UNL     1      -3.384  -0.208   0.828  1.00  0.00           C  
HETATM   20  C17 UNL     1      -4.331  -1.222   1.453  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.261   0.041   1.757  1.00  0.00           C  
HETATM   22  C19 UNL     1      -1.050   0.666   1.156  1.00  0.00           C  
HETATM   23  C20 UNL     1      -0.870   0.427  -0.300  1.00  0.00           C  
HETATM   24  C21 UNL     1       2.413  -0.556   1.004  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.866   0.366   2.106  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.716  -0.605   0.794  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.494   1.152   0.646  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.536  -0.435  -0.834  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.018   2.308   0.429  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.285   1.856  -1.265  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.731   2.165   0.262  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.055   2.111  -1.485  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.675  -1.382  -2.099  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.060   0.239  -2.738  1.00  0.00           H  
HETATM   35  H11 UNL     1       1.784  -0.017  -2.420  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.693  -2.584   1.260  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.689  -2.548   0.606  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.795  -2.854  -0.894  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.392  -0.906  -1.863  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.515  -1.661  -0.798  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.347  -0.032  -2.121  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.713   0.662  -2.220  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.338   2.407  -0.758  1.00  0.00           H  
HETATM   44  H20 UNL     1      -4.999   1.864  -1.072  1.00  0.00           H  
HETATM   45  H21 UNL     1      -4.483  -1.051   2.531  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.334  -1.027   0.974  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.056  -2.262   1.196  1.00  0.00           H  
HETATM   48  H24 UNL     1      -2.037  -0.909   2.324  1.00  0.00           H  
HETATM   49  H25 UNL     1      -2.631   0.744   2.560  1.00  0.00           H  
HETATM   50  H26 UNL     1      -1.043   1.779   1.318  1.00  0.00           H  
HETATM   51  H27 UNL     1      -0.161   0.287   1.698  1.00  0.00           H  
HETATM   52  H28 UNL     1      -1.241   1.251  -0.918  1.00  0.00           H  
HETATM   53  H29 UNL     1       2.322   0.063   1.929  1.00  0.00           H  
HETATM   54  H30 UNL     1       2.900  -1.489   1.300  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   24   28
CONECT    6    7   29   30
CONECT    7    8   31   32
CONECT    8    9   10   23
CONECT    9   33   34   35
CONECT   10   11   11   24
CONECT   11   12   36
CONECT   12   13   37   38
CONECT   13   14   23   39
CONECT   14   15   19   40
CONECT   15   16   41   42
CONECT   16   17   43   44
CONECT   17   18   18   19
CONECT   19   20   21
CONECT   20   45   46   47
CONECT   21   22   48   49
CONECT   22   23   50   51
CONECT   23   52
CONECT   24   53   54
END

HMDB0250951
     RDKit          3D
Dehydroepiandrosterone acetate
 54 57  0  0  0  0  0  0  0  0999 V2000
    7.0201    0.2024    1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255   -0.0468    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6758   -0.7486   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    0.4674    0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3032    0.2067    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.5349   -0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    1.5653   -0.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6143    0.2307   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -0.2844   -2.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -0.7660    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3415   -1.8408    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.0677   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452   -0.8688   -0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160   -0.6957   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5067    0.3517   -1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9914    1.5160   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1601    1.0528    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.5498    1.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -0.2084    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -1.2220    1.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606    0.0405    1.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502    0.6665    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    0.4268   -0.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -0.5562    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.3664    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160   -0.6051    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    1.1519    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -0.4346   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    2.3081    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846    1.8559   -1.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.1650    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0553    2.1108   -1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -1.3817   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.2394   -2.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -0.0171   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -2.5844    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -2.5479    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953   -2.8540   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.9059   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -1.6612   -0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3470   -0.0318   -2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    0.6620   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.4070   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    1.8645   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -1.0512    2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -1.0271    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563   -2.2621    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370   -0.9085    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306    0.7444    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.7787    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608    0.2873    1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.2505   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3218    0.0635    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8996   -1.4890    1.3002 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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24  5  1  0
 23  8  1  0
 23 13  1  0
 19 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Oxoandrost-5-en-3-yl acetic acid	Generator

Chemical Formula

C₂₁H₃₀O₃

Average Molecular Weight

330.468

Monoisotopic Molecular Weight

330.219494826

IUPAC Name

2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

Traditional Name

2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1

InChI Identifier

InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3

InChI Key

NCMZQTLCXHGLOK-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
Oxosteroid
17-oxosteroid
Delta-5-steroid
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.76	ALOGPS
logP	3.8	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	19.96	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.81 m³·mol⁻¹	ChemAxon
Polarizability	38.17 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]+	174.859	30932474
DeepCCS	[M-H]-	172.501	30932474
DeepCCS	[M-2H]-	205.999	30932474
DeepCCS	[M+Na]+	181.226	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.4	32859911
AllCCS	[M+Na]+	188.1	32859911
AllCCS	[M-H]-	186.3	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	187.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dehydroepiandrosterone acetate	CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1	3219.6	Standard polar	33892256
Dehydroepiandrosterone acetate	CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1	2545.6	Standard non polar	33892256
Dehydroepiandrosterone acetate	CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1	2710.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dehydroepiandrosterone acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	2681.6	Semi standard non polar	33892256
Dehydroepiandrosterone acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	2531.0	Standard non polar	33892256
Dehydroepiandrosterone acetate,1TMS,isomer #1	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(O[Si](C)(C)C)=CCC32)C1	3161.7	Standard polar	33892256
Dehydroepiandrosterone acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	2929.7	Semi standard non polar	33892256
Dehydroepiandrosterone acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	2669.7	Standard non polar	33892256
Dehydroepiandrosterone acetate,1TBDMS,isomer #1	CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=CCC32)C1	3314.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroepiandrosterone acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0092000000-464d64cdc648100f3b87	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dehydroepiandrosterone 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 - Dehydroepiandrosterone acetate 10V, Positive-QTOF	splash10-001i-0039000000-fc2e872c81cabb0dbb1b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroepiandrosterone acetate 20V, Positive-QTOF	splash10-0kmi-1793000000-d66f1c2a6e98ba60b1d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroepiandrosterone acetate 40V, Positive-QTOF	splash10-0a4l-4920000000-8057abc235ffc7e51574	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroepiandrosterone acetate 10V, Negative-QTOF	splash10-004i-0049000000-834440b2de63f4fe65b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroepiandrosterone acetate 20V, Negative-QTOF	splash10-002r-1094000000-b922e6e7a71956a18eea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dehydroepiandrosterone acetate 40V, Negative-QTOF	splash10-0a4i-9073000000-bc96bb6a453cbc90b3de	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

540877

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 Dehydroepiandrosterone acetate (HMDB0250951)

MOL for HMDB0250951 (Dehydroepiandrosterone acetate)

3D MOL for HMDB0250951 (Dehydroepiandrosterone acetate)

3D SDF for HMDB0250951 (Dehydroepiandrosterone acetate)

3D-SDF for HMDB0250951 (Dehydroepiandrosterone acetate)

PDB for HMDB0250951 (Dehydroepiandrosterone acetate)

3D PDB for HMDB0250951 (Dehydroepiandrosterone acetate)

SMILES for HMDB0250951 (Dehydroepiandrosterone acetate)

INCHI for HMDB0250951 (Dehydroepiandrosterone acetate)

Structure for HMDB0250951 (Dehydroepiandrosterone acetate)

3D Structure for HMDB0250951 (Dehydroepiandrosterone acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra