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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:12:37 UTC

Update Date

2021-09-26 23:14:41 UTC

HMDB ID

HMDB0258033

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate

Description

[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate, also known as 5,14-dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-3-yl propanoic acid, 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 [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(8s,9s,13s,14s,17r)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate 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


  Mrv1652309112121122D          

 25 28  0  0  0  0            999 V2000
    0.4917    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   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
    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
   -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
   -0.9098   -2.3529    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END

HMDB0258033
     RDKit          3D
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decah...
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.2730    3.3268   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    2.2812   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.0755   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.0652    0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -0.0570   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -1.1617   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -2.1198   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -3.2155    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -4.1677    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -3.3436    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -2.3681    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -1.2960    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -0.2075   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.2916   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.8114   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.7029   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.4572   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.9625   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.8510   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    1.9766    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    0.9073    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.7599    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.2953    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -1.6818    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.5411    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    3.1232   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    3.3216    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    4.3434   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    2.6965   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    1.9658   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -2.0327   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -4.9236   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -4.1901    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    0.7815    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -0.2122   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2992   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.6524   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.7747   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.0906   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.9988   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -1.1356   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    2.8600   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068    1.6974   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.9563    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.8343    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.0232    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.2547    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.7461    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -0.0512    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -1.6817    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -2.1573    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -2.1666    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.6079    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  6  1  0
 23 13  1  0
 25 11  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
M  END


  Mrv1652309112121122D          

 25 28  0  0  0  0            999 V2000
    0.4917    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -0.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   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
    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
   -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
   -0.9098   -2.3529    0.0000 O   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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  6 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258033

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O4/c1-3-19(24)25-17-11-13(22)10-12-4-5-14-15(20(12)17)8-9-21(2)16(14)6-7-18(21)23/h10-11,14-16,18,22-23H,3-9H2,1-2H3

> <INCHI_KEY>
JQMWFLSAVOSNEP-UHFFFAOYSA-N

> <FORMULA>
C21H28O4

> <MOLECULAR_WEIGHT>
344.451

> <EXACT_MASS>
344.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.82821402844328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl propanoate

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
4.0532981496666665

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377692233741854

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441223000093586

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883997196618627

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
95.66399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258033
     RDKit          3D
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decah...
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.2730    3.3268   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    2.2812   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.0755   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.0652    0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -0.0570   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -1.1617   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -2.1198   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -3.2155    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -4.1677    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -3.3436    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -2.3681    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -1.2960    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -0.2075   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.2916   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.8114   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.7029   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.4572   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.9625   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.8510   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    1.9766    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    0.9073    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.7599    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.2953    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -1.6818    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.5411    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    3.1232   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    3.3216    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    4.3434   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    2.6965   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    1.9658   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -2.0327   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -4.9236   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -4.1901    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    0.7815    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -0.2122   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2992   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.6524   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.7747   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.0906   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.9988   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -1.1356   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    2.8600   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068    1.6974   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.9563    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.8343    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.0232    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.2547    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.7461    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -0.0512    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -1.6817    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -2.1573    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -2.1666    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.6079    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  6  1  0
 23 13  1  0
 25 11  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 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       0.918   2.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.911   1.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.387   0.224   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.129  -0.047   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.882  -1.600   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23   25                                             
CONECT   12   11   13   21                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18    6                                                       
CONECT   20   18                                                            
CONECT   21   12   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   11   24                                                  
CONECT   24   23                                                            
CONECT   25   11                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0258033
HETATM    1  C1  UNL     1       4.273   3.327  -0.800  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.621   2.281  -1.674  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.329   1.076  -0.875  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.635   1.065   0.342  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.734  -0.057  -1.388  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.487  -1.162  -0.572  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.455  -2.120  -0.468  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.207  -3.216   0.343  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.217  -4.168   0.421  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.020  -3.344   1.030  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.016  -2.368   0.933  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.291  -1.296   0.123  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.306  -0.207  -0.055  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.277  -0.292  -1.439  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.276   0.811  -1.709  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.377   0.703  -0.715  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.251  -0.457  -0.984  1.00  0.00           C  
HETATM   18  C15 UNL     1      -3.253   1.962  -0.653  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.363   1.851  -1.468  1.00  0.00           O  
HETATM   20  C16 UNL     1      -3.766   1.977   0.788  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.972   0.907   1.531  1.00  0.00           C  
HETATM   22  C18 UNL     1      -1.782   0.760   0.664  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.820  -0.295   0.982  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.333  -1.682   1.063  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.258  -2.541   1.696  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.384   3.123  -0.802  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.894   3.322   0.228  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.191   4.343  -1.283  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.662   2.696  -2.044  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.291   1.966  -2.504  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.390  -2.033  -1.001  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.228  -4.924  -0.225  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.832  -4.190   1.655  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.797   0.782   0.055  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.545  -0.212  -2.174  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.722  -1.299  -1.590  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.648   0.652  -2.746  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.765   1.775  -1.676  1.00  0.00           H  
HETATM   39  H14 UNL     1      -4.162  -0.091  -1.547  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.634  -0.999  -0.123  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.748  -1.136  -1.735  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.684   2.860  -0.905  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.207   1.697  -0.994  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.421   2.956   1.229  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.843   1.834   0.855  1.00  0.00           H  
HETATM   46  H21 UNL     1      -3.596   0.023   1.641  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.722   1.255   2.567  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.225   1.746   0.705  1.00  0.00           H  
HETATM   49  H24 UNL     1      -0.332  -0.051   1.958  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.240  -1.682   1.704  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.540  -2.157   0.068  1.00  0.00           H  
HETATM   52  H27 UNL     1      -0.054  -2.167   2.718  1.00  0.00           H  
HETATM   53  H28 UNL     1      -0.534  -3.608   1.666  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7    7   12
CONECT    7    8   31
CONECT    8    9   10   10
CONECT    9   32
CONECT   10   11   33
CONECT   11   12   12   25
CONECT   12   13
CONECT   13   14   23   34
CONECT   14   15   35   36
CONECT   15   16   37   38
CONECT   16   17   18   22
CONECT   17   39   40   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   44   45
CONECT   21   22   46   47
CONECT   22   23   48
CONECT   23   24   49
CONECT   24   25   50   51
CONECT   25   52   53
END

HMDB0258033
     RDKit          3D
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decah...
 53 56  0  0  0  0  0  0  0  0999 V2000
    4.2730    3.3268   -0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    2.2812   -1.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294    1.0755   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    1.0652    0.3424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7337   -0.0570   -1.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874   -1.1617   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -2.1198   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073   -3.2155    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -4.1677    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0197   -3.3436    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -2.3681    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -1.2960    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3058   -0.2075   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769   -0.2916   -1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.8114   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.7029   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.4572   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    1.9625   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631    1.8510   -1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7664    1.9766    0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    0.9073    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    0.7599    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202   -0.2953    0.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3331   -1.6818    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.5411    1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    3.1232   -0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8936    3.3216    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    4.3434   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    2.6965   -2.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    1.9658   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -2.0327   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -4.9236   -0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322   -4.1901    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    0.7815    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451   -0.2122   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2992   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    0.6524   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    1.7747   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -0.0906   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -0.9988   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7485   -1.1356   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839    2.8600   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068    1.6974   -0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.9563    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    1.8343    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962    0.0232    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224    1.2547    2.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    1.7461    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -0.0512    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -1.6817    1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5402   -2.1573    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545   -2.1666    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -3.6079    1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 12  6  1  0
 23 13  1  0
 25 11  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  0
 14 36  1  0
 15 37  1  0
 15 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 23 49  1  0
 24 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
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoic acid	Generator
5,14-Dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-3-yl propanoic acid	HMDB

Chemical Formula

C₂₁H₂₈O₄

Average Molecular Weight

344.451

Monoisotopic Molecular Weight

344.198759382

IUPAC Name

5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl propanoate

Traditional Name

5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1

InChI Identifier

InChI=1S/C21H28O4/c1-3-19(24)25-17-11-13(22)10-12-4-5-14-15(20(12)17)8-9-21(2)16(14)6-7-18(21)23/h10-11,14-16,18,22-23H,3-9H2,1-2H3

InChI Key

JQMWFLSAVOSNEP-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
Estrogen-skeleton
17-hydroxysteroid
Hydroxysteroid
Estrane-skeleton
3-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.25	ALOGPS
logP	4.05	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	95.66 m³·mol⁻¹	ChemAxon
Polarizability	38.83 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]+	186.391	30932474
DeepCCS	[M-H]-	184.033	30932474
DeepCCS	[M-2H]-	217.552	30932474
DeepCCS	[M+Na]+	192.779	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.75 minutes	32390414
Predicted by Siyang on May 30, 2022	15.0843 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.1 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2489.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	317.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	203.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	405.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	725.9 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	663.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	90.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1247.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.8 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	1625.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	418.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	291.2 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	40.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate	CCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1	3435.3	Standard polar	33892256
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate	CCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1	2886.5	Standard non polar	33892256
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate	CCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1	3139.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-05p9-4095000000-d9447e438802e345f30b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	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

76412703

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 [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate (HMDB0258033)

MOL for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

3D MOL for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

3D SDF for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

3D-SDF for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

PDB for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

3D PDB for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

SMILES for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

INCHI for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

Structure for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

3D Structure for HMDB0258033 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] propanoate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra