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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:38:54 UTC

Update Date

2021-09-26 23:14:06 UTC

HMDB ID

HMDB0257622

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Description

[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate, also known as {2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxidanesulphonate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Based on a literature review a significant number of articles have been published on [(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(3s,8r,9s,10s,13s,14s)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate 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


  Mrv1533004201506142D          

 25 28  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    1.7592    0.0000 O   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  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
  2  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
  2 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0257622
     RDKit          3D
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,1...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.1276    1.6673    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    0.8845    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    1.6428   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    0.7588   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.4780   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.8693    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.3115    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.3075    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -1.2132    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.4621   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.1214   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2860    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.2910    1.5158 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8624   -1.0199    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    0.3754    3.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.5671    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.8860   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    0.7916   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.5266   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.4104   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.5233    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.3966    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -0.5392    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    0.8081   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.6650   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    2.4909    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.0161    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    2.1551    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.4077   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    2.2213    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    1.4112   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.5321   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -1.3178   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.9967    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.9930    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.6793    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.6263    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.7676    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -2.1891    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.9281   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -2.0892    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3393   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    1.7165   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.9007   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.9307   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.0552   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    1.5794   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -1.2762   -3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -1.0384   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.4724   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.7516    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -2.3388    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -1.5228   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.8539   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.5751    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END


  Mrv1533004201506142D          

 25 28  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    2.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3195    1.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    1.7592    0.0000 O   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  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
  2  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
  2 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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257622

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4CC(CCC34C)OS(O)(=O)=O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)

> <INCHI_KEY>
ZMITXKRGXGRMKS-UHFFFAOYSA-N

> <FORMULA>
C19H30O5S

> <MOLECULAR_WEIGHT>
370.5

> <EXACT_MASS>
370.18139524

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.37989028070699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
3.8222703046666666

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.961719950339404

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3307185708846694

> <JCHEM_PKA_STRONGEST_BASIC>
-7.475645879362316

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
93.80069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257622
     RDKit          3D
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,1...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.1276    1.6673    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    0.8845    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    1.6428   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    0.7588   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.4780   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.8693    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.3115    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.3075    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -1.2132    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.4621   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.1214   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2860    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.2910    1.5158 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8624   -1.0199    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    0.3754    3.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.5671    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.8860   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    0.7916   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.5266   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.4104   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.5233    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.3966    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -0.5392    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    0.8081   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.6650   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    2.4909    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.0161    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    2.1551    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.4077   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    2.2213    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    1.4112   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.5321   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -1.3178   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.9967    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.9930    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.6793    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.6263    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.7676    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -2.1891    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.9281   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -2.0892    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3393   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    1.7165   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.9007   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.9307   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.0552   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    1.5794   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -1.2762   -3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -1.0384   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.4724   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.7516    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -2.3388    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -1.5228   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.8539   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.5751    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0      14.081   2.761   0.000  0.00  0.00           S+0
HETATM   23  O   UNK     0      14.605   4.209   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      15.530   2.237   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.633   3.284   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   19                                             
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21    5   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0257622
HETATM    1  C1  UNL     1      -3.128   1.667   1.854  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.989   0.884   0.552  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.012   1.643  -0.317  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.446   0.759  -1.405  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.766  -0.478  -0.903  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.186  -0.869   0.497  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.336  -0.312   1.587  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.145  -0.307   1.257  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.338  -1.213   0.084  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.783  -1.462  -0.254  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.470  -0.121  -0.299  1.00  0.00           C  
HETATM   12  O1  UNL     1       3.650   0.286   1.028  1.00  0.00           O  
HETATM   13  S1  UNL     1       5.230   0.291   1.516  1.00  0.00           S  
HETATM   14  O2  UNL     1       5.862  -1.020   1.126  1.00  0.00           O  
HETATM   15  O3  UNL     1       5.249   0.375   3.024  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.105   1.567   0.878  1.00  0.00           O  
HETATM   17  C12 UNL     1       2.802   0.886  -1.146  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.357   0.792  -1.361  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.708  -0.527  -1.120  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.095  -1.410  -2.320  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.608  -0.523   0.797  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.604  -1.397   0.038  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.867  -0.539   0.201  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.325   0.808  -0.081  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.892   1.665  -0.715  1.00  0.00           O  
HETATM   26  H1  UNL     1      -2.389   2.491   1.920  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.953   1.016   2.737  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.137   2.155   1.920  1.00  0.00           H  
HETATM   29  H4  UNL     1      -2.644   2.408  -0.864  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.272   2.221   0.234  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.808   1.411  -2.034  1.00  0.00           H  
HETATM   32  H7  UNL     1      -2.333   0.532  -2.074  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.185  -1.318  -1.547  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.122  -1.997   0.587  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.442  -0.993   2.483  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.683   0.679   1.969  1.00  0.00           H  
HETATM   37  H12 UNL     1       1.750  -0.626   2.119  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.367   0.768   0.990  1.00  0.00           H  
HETATM   39  H14 UNL     1       0.881  -2.189   0.291  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.887  -1.928  -1.231  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.294  -2.089   0.491  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.518  -0.339  -0.668  1.00  0.00           H  
HETATM   43  H18 UNL     1       5.753   1.717  -0.047  1.00  0.00           H  
HETATM   44  H19 UNL     1       3.024   1.901  -0.693  1.00  0.00           H  
HETATM   45  H20 UNL     1       3.369   0.931  -2.126  1.00  0.00           H  
HETATM   46  H21 UNL     1       1.148   1.055  -2.444  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.797   1.579  -0.790  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.235  -1.276  -3.040  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.980  -1.038  -2.834  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.103  -2.472  -2.056  1.00  0.00           H  
HETATM   51  H26 UNL     1      -2.782  -0.752   1.875  1.00  0.00           H  
HETATM   52  H27 UNL     1      -3.810  -2.339   0.583  1.00  0.00           H  
HETATM   53  H28 UNL     1      -3.341  -1.523  -1.012  1.00  0.00           H  
HETATM   54  H29 UNL     1      -5.649  -0.854  -0.515  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.189  -0.575   1.256  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   21   24
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   19   33
CONECT    6    7   21   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   19   39
CONECT   10   11   40   41
CONECT   11   12   17   42
CONECT   12   13
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   16   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20
CONECT   20   48   49   50
CONECT   21   22   51
CONECT   22   23   52   53
CONECT   23   24   54   55
CONECT   24   25   25
END

HMDB0257622
     RDKit          3D
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,1...
 55 58  0  0  0  0  0  0  0  0999 V2000
   -3.1276    1.6673    1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9892    0.8845    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125    1.6428   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460    0.7588   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7663   -0.4780   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -0.8693    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.3115    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448   -0.3075    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3382   -1.2132    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825   -1.4621   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4695   -0.1214   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    0.2860    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303    0.2910    1.5158 S   0  0  0  0  0  6  0  0  0  0  0  0
    5.8624   -1.0199    1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    0.3754    3.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053    1.5671    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.8860   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572    0.7916   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.5266   -1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.4104   -2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076   -0.5233    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.3966    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8671   -0.5392    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    0.8081   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    1.6650   -0.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887    2.4909    1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.0161    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372    2.1551    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.4077   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    2.2213    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    1.4112   -2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334    0.5321   -2.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -1.3178   -1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220   -1.9967    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -0.9930    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    0.6793    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7497   -0.6263    2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667    0.7676    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -2.1891    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.9281   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -2.0892    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -0.3393   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7528    1.7165   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.9007   -0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3686    0.9307   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    1.0552   -2.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7967    1.5794   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -1.2762   -3.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9797   -1.0384   -2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.4724   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7819   -0.7516    1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098   -2.3388    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -1.5228   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6490   -0.8539   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1887   -0.5751    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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  2  0
 13 16  1  0
 11 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 21  2  1  0
 24  2  1  0
 19  5  1  0
 19  9  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfuric acid	Generator
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulphate	Generator
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulphuric acid	Generator
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxidanesulfonate	HMDB
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxidanesulphonate	HMDB
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0,.0,]heptadecan-5-yl}oxidanesulphonic acid	HMDB
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonate	HMDB
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulphonate	HMDB
{2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₉H₃₀O₅S

Average Molecular Weight

370.5

Monoisotopic Molecular Weight

370.18139524

IUPAC Name

{2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonic acid

Traditional Name

{2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4CC(CCC34C)OS(O)(=O)=O)C1CCC2=O

InChI Identifier

InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)

InChI Key

ZMITXKRGXGRMKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Androstane-skeleton
17-oxosteroid
Oxosteroid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen 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)

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	0.45	ALOGPS
logP	3.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.8 m³·mol⁻¹	ChemAxon
Polarizability	40.38 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-2H]-	219.734	30932474
DeepCCS	[M+Na]+	195.581	30932474
AllCCS	[M+H]+	190.4	32859911
AllCCS	[M+H-H2O]+	188.0	32859911
AllCCS	[M+NH4]+	192.7	32859911
AllCCS	[M+Na]+	193.4	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	188.1	32859911
AllCCS	[M+HCOO]-	188.8	32859911

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.	6.77 minutes	32390414
Predicted by Siyang on May 30, 2022	17.9211 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2830.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	447.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	220.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	586.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	719.7 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	806.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	91.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1391.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	511.3 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	1684.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	385.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	474.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	379.2 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	48.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate	CC12CCC3C(CCC4CC(CCC34C)OS(O)(=O)=O)C1CCC2=O	3532.2	Standard polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate	CC12CCC3C(CCC4CC(CCC34C)OS(O)(=O)=O)C1CCC2=O	2574.4	Standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate	CC12CCC3C(CCC4CC(CCC34C)OS(O)(=O)=O)C1CCC2=O	3126.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CCC2=O	3118.2	Semi standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CCC2=O	2983.9	Standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CCC2=O	3721.3	Standard polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TMS,isomer #2	CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CC=C2O[Si](C)(C)C	3099.9	Semi standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TMS,isomer #2	CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CC=C2O[Si](C)(C)C	2812.2	Standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TMS,isomer #2	CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CC=C2O[Si](C)(C)C	3771.0	Standard polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C	3117.6	Semi standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C	3033.0	Standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C	3701.8	Standard polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TBDMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	3345.7	Semi standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TBDMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	3304.3	Standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TBDMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CCC2=O	3843.6	Standard polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TBDMS,isomer #2	CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3364.0	Semi standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TBDMS,isomer #2	CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3078.0	Standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,1TBDMS,isomer #2	CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3920.7	Standard polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3571.7	Semi standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3571.1	Standard non polar	33892256
[(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate,2TBDMS,isomer #1	CC12CCC3C(CCC4CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC43C)C1CC=C2O[Si](C)(C)C(C)(C)C	3879.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0198000000-ef3a205ce5e72a8cd0a0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

241

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

246

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 [(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate (HMDB0257622)

MOL for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D MOL for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D SDF for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D-SDF for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

PDB for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D PDB for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

SMILES for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

INCHI for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

Structure for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

3D Structure for HMDB0257622 ([(3S,8R,9S,10S,13S,14S)-10,13-Dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra