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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:21:31 UTC

Update Date

2021-09-26 22:55:21 UTC

HMDB ID

HMDB0246330

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Acetoxy-4-androstene-3,17-dione

Description

4-Acetoxy-4-androstene-3,17-dione 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 very few articles have been published on 4-Acetoxy-4-androstene-3,17-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-acetoxy-4-androstene-3,17-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Acetoxy-4-androstene-3,17-dione 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


  Mrv1652309112101212D          

 25 28  0  0  0  0            999 V2000
    1.2049    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    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  2  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  2  0  0  0  0
 13 15  1  0  0  0  0
 10 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
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END

HMDB0246330
     RDKit          3D
4-Acetoxy-4-androstene-3,17-dione
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.3607    2.0936   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    0.9453   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -0.1456   -1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.9703    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.1475    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.4100   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.5388   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.0359   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.1430   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.1491   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.9787   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    2.0473   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    2.1256    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    3.1300    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.7428    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.1030    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.6956    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -0.3737    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.0305    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.5750    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -2.3957   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.4864    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -2.0069    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -1.0496    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697   -1.0284    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    2.0708   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.9264   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    3.0426   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.1280   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.4508   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    1.7880   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.5259   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.7794   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.8579   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.4178   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    0.3995   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    1.6934   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    3.0166   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    0.8206    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.6904    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -0.3909    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.5733    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7275    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.0708    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.1843    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.9144    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -3.3779   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.8956   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -2.6810   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -3.5083    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.7132    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -2.8820    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5404    2.9339 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24  5  1  0
 20  6  1  0
 19  9  1  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END


  Mrv1652309112101212D          

 25 28  0  0  0  0            999 V2000
    1.2049    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    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  2  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  2  0  0  0  0
 13 15  1  0  0  0  0
 10 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
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246330

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3

> <INCHI_KEY>
LRXSFNGKRCOHRS-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.068805313776366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-6-yl acetate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.321119618

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.149374632646285

> <JCHEM_PKA_STRONGEST_BASIC>
-6.668498304198881

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
94.72639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246330
     RDKit          3D
4-Acetoxy-4-androstene-3,17-dione
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.3607    2.0936   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    0.9453   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -0.1456   -1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.9703    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.1475    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.4100   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.5388   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.0359   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.1430   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.1491   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.9787   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    2.0473   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    2.1256    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    3.1300    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.7428    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.1030    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.6956    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -0.3737    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.0305    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.5750    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -2.3957   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.4864    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -2.0069    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -1.0496    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697   -1.0284    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    2.0708   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.9264   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    3.0426   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.1280   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.4508   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    1.7880   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.5259   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.7794   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.8579   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.4178   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    0.3995   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    1.6934   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    3.0166   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    0.8206    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.6904    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -0.3909    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.5733    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7275    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.0708    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.1843    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.9144    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -3.3779   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.8956   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -2.6810   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -3.5083    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.7132    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -2.8820    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5404    2.9339 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24  5  1  0
 20  6  1  0
 19  9  1  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.249   3.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.772   1.628   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.780   0.451   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.288   1.357   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.883  -3.790   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.070  -4.010   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   22                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10   16   25                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18    6   20   24                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   23                                                  
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   15                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0246330
HETATM    1  C1  UNL     1       5.361   2.094  -1.325  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.529   0.945  -0.948  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.708  -0.146  -1.555  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.550   0.970   0.037  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.792  -0.148   0.351  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.643  -0.410  -0.260  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.197   0.539  -1.294  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.226   1.036  -1.046  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.080  -0.143  -0.780  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.521   0.149  -0.509  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.206   0.979  -1.540  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.953   2.047  -0.772  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.186   2.126   0.487  1.00  0.00           C  
HETATM   14  O3  UNL     1      -2.934   3.130   1.099  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.796   0.743   0.840  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.055   0.103   1.450  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.689   0.696   1.812  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.684  -0.374   1.654  1.00  0.00           C  
HETATM   19  C16 UNL     1      -0.602  -1.030   0.333  1.00  0.00           C  
HETATM   20  C17 UNL     1       0.800  -1.575   0.030  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.674  -2.396  -1.262  1.00  0.00           C  
HETATM   22  C19 UNL     1       1.265  -2.486   1.094  1.00  0.00           C  
HETATM   23  C20 UNL     1       2.354  -2.007   1.988  1.00  0.00           C  
HETATM   24  C21 UNL     1       3.271  -1.050   1.374  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.470  -1.028   1.750  1.00  0.00           O  
HETATM   26  H1  UNL     1       5.472   2.071  -2.446  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.374   1.926  -0.880  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.912   3.043  -0.984  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.209   0.128  -2.324  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.862   1.451  -1.347  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.166   1.788  -0.269  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.534   1.526  -1.980  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.062  -0.779  -1.714  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.041  -0.858  -0.516  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.539   1.418  -2.305  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.973   0.400  -2.135  1.00  0.00           H  
HETATM   37  H12 UNL     1      -4.992   1.693  -0.599  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.962   3.017  -1.320  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.601   0.821   2.075  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.664  -0.690   2.141  1.00  0.00           H  
HETATM   41  H16 UNL     1      -4.668  -0.391   0.685  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.143   0.573   2.844  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.229   1.728   1.876  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.330   0.071   1.880  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.792  -1.184   2.434  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.307  -1.914   0.350  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.222  -3.378  -1.152  1.00  0.00           H  
HETATM   48  H23 UNL     1       1.168  -1.896  -2.115  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.375  -2.681  -1.460  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.541  -3.508   0.695  1.00  0.00           H  
HETATM   51  H26 UNL     1       0.380  -2.713   1.761  1.00  0.00           H  
HETATM   52  H27 UNL     1       2.941  -2.882   2.337  1.00  0.00           H  
HETATM   53  H28 UNL     1       1.955  -1.540   2.934  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   24
CONECT    6    7   20
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   19   33
CONECT   10   11   15   34
CONECT   11   12   35   36
CONECT   12   13   37   38
CONECT   13   14   14   15
CONECT   15   16   17
CONECT   16   39   40   41
CONECT   17   18   42   43
CONECT   18   19   44   45
CONECT   19   20   46
CONECT   20   21   22
CONECT   21   47   48   49
CONECT   22   23   50   51
CONECT   23   24   52   53
CONECT   24   25   25
END

HMDB0246330
     RDKit          3D
4-Acetoxy-4-androstene-3,17-dione
 53 56  0  0  0  0  0  0  0  0999 V2000
    5.3607    2.0936   -1.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5286    0.9453   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -0.1456   -1.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    0.9703    0.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923   -0.1475    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -0.4100   -0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.5388   -1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    1.0359   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799   -0.1430   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    0.1491   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061    0.9787   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528    2.0473   -0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    2.1256    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342    3.1300    1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    0.7428    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.1030    1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895    0.6956    1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -0.3737    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -1.0305    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7999   -1.5750    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -2.3957   -1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2652   -2.4864    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -2.0069    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -1.0496    1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697   -1.0284    1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4722    2.0708   -2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.9264   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    3.0426   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    0.1280   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.4508   -1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1656    1.7880   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    1.5259   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619   -0.7794   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -0.8579   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    1.4178   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9730    0.3995   -2.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9920    1.6934   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620    3.0166   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    0.8206    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.6904    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6677   -0.3909    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.5733    2.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    1.7275    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.0708    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916   -1.1843    2.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3066   -1.9144    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -3.3779   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.8956   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -2.6810   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -3.5083    0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -2.7132    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -2.8820    2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -1.5404    2.9339 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24  5  1  0
 20  6  1  0
 19  9  1  0
 15 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
 12 37  1  0
 12 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.451

Monoisotopic Molecular Weight

344.198759382

IUPAC Name

2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-6-yl acetate

Traditional Name

2,15-dimethyl-5,14-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O

InChI Identifier

InChI=1S/C21H28O4/c1-12(22)25-19-16-5-4-13-14-6-7-18(24)21(14,3)10-8-15(13)20(16,2)11-9-17(19)23/h13-15H,4-11H2,1-3H3

InChI Key

LRXSFNGKRCOHRS-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
Androgen-skeleton
Androstane-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
17-oxosteroid
16-oxosteroid
Delta-4-steroid
Cyclohexenone
Enol ester
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.87	ALOGPS
logP	3.32	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	19.15	ChemAxon
pKa (Strongest Basic)	-6.7	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	94.73 m³·mol⁻¹	ChemAxon
Polarizability	38.07 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]+	183.48	30932474
DeepCCS	[M-H]-	181.122	30932474
DeepCCS	[M-2H]-	214.259	30932474
DeepCCS	[M+Na]+	189.574	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	188.4	32859911
AllCCS	[M+Na-2H]-	188.6	32859911
AllCCS	[M+HCOO]-	189.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.8226 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2694.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	344.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	206.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	176.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	437.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	627.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	644.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1310.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	492.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1497.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	290.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	312.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	50.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetoxy-4-androstene-3,17-dione	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O	3346.3	Standard polar	33892256
4-Acetoxy-4-androstene-3,17-dione	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O	2586.9	Standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O	2870.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CCC1=O	2881.3	Semi standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CCC1=O	2680.7	Standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CCC1=O	3315.5	Standard polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #2	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C	2843.4	Semi standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #2	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C	2778.0	Standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TMS,isomer #2	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C	3422.4	Standard polar	33892256
4-Acetoxy-4-androstene-3,17-dione,2TMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C	2857.6	Semi standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,2TMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C	2811.5	Standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,2TMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C	3374.7	Standard polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CCC1=O	3125.4	Semi standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CCC1=O	2815.5	Standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CCC1=O	3462.2	Standard polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #2	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C	3063.0	Semi standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #2	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C	2958.2	Standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,1TBDMS,isomer #2	CC(=O)OC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C	3563.7	Standard polar	33892256
4-Acetoxy-4-androstene-3,17-dione,2TBDMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C	3291.9	Semi standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,2TBDMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C	3042.1	Standard non polar	33892256
4-Acetoxy-4-androstene-3,17-dione,2TBDMS,isomer #1	CC(=O)OC1=C2CCC3C4CC=C(O[Si](C)(C)C(C)(C)C)C4(C)CCC3C2(C)CC=C1O[Si](C)(C)C(C)(C)C	3595.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione GC-MS (Non-derivatized) - 70eV, Positive	splash10-016u-1397000000-5a9e00136dcf1fd49ed9	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 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 - 4-Acetoxy-4-androstene-3,17-dione 10V, Positive-QTOF	splash10-0f6t-0009000000-2b08a5453702a63cf591	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 20V, Positive-QTOF	splash10-0g4j-2698000000-829b3586f0267de6e415	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 40V, Positive-QTOF	splash10-0kms-1980000000-a04b2b6bce4af9fa076f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 10V, Negative-QTOF	splash10-0006-0009000000-132e2debff844207d185	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 20V, Negative-QTOF	splash10-0006-2029000000-ff876a8eb27ba26f9ca5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetoxy-4-androstene-3,17-dione 40V, Negative-QTOF	splash10-000l-4094000000-0295d969700021d7ae74	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

1665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1728

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 4-Acetoxy-4-androstene-3,17-dione (HMDB0246330)

MOL for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

3D MOL for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

3D SDF for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

3D-SDF for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

PDB for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

3D PDB for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

SMILES for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

INCHI for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

Structure for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

3D Structure for HMDB0246330 (4-Acetoxy-4-androstene-3,17-dione)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra