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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:10:47 UTC

Update Date

2021-09-26 23:02:46 UTC

HMDB ID

HMDB0251004

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Deoxycorticosterone sulfate

Description

Deoxycorticosterone sulfate 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 Deoxycorticosterone sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Deoxycorticosterone sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Deoxycorticosterone 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


  Mrv1652309112110112D          

 28 31  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476    2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    1.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    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  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0251004
     RDKit          3D
Deoxycorticosterone sulfate
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.3891   -1.1346    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.1826   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.3122   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.2574   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    1.3459   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    1.8109   -0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.8496    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.3142    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    1.8994    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.0053    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    0.8348    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.2487   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.0812   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -1.1055   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.0614    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.1520    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.1302    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -0.3966   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.2410   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.4084   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    0.3675   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    0.4476   -1.1408 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7413   -0.3434   -2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -0.0754    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    2.0367   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.5030    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.1248    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.3160    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.9449   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -1.4893    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.0135    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -0.5816   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.2475   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -0.6929   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    0.3579   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    2.6824    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    2.8616    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    2.1937    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.5896    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.0946    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.9421    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.9106   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.9504   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -1.2716   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.1545   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.0052   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.5133    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.8186    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -3.0223    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -2.2197    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -1.4258   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.0539    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.6614   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.2727    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.2766    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    1.0621    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.6339    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.9889    0.1991 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
  8  2  1  0
 28 11  1  0
 12  2  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
M  END


  Mrv1652309112110112D          

 28 31  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    2.0435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520    1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476    2.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219    1.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    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  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  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  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251004

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3,(H,24,25,26)

> <INCHI_KEY>
PFWWYTIRUGAMOH-UHFFFAOYSA-N

> <FORMULA>
C21H30O6S

> <MOLECULAR_WEIGHT>
410.53

> <EXACT_MASS>
410.17630986

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27882028311848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethoxy)sulfonic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
3.386342122666667

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.884182816280635

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4995447245028712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.817361284020847

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
104.3993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251004
     RDKit          3D
Deoxycorticosterone sulfate
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.3891   -1.1346    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.1826   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.3122   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.2574   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    1.3459   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    1.8109   -0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.8496    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.3142    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    1.8994    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.0053    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    0.8348    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.2487   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.0812   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -1.1055   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.0614    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.1520    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.1302    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -0.3966   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.2410   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.4084   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    0.3675   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    0.4476   -1.1408 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7413   -0.3434   -2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -0.0754    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    2.0367   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.5030    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.1248    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.3160    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.9449   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -1.4893    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.0135    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -0.5816   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.2475   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -0.6929   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    0.3579   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    2.6824    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    2.8616    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    2.1937    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.5896    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.0946    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.9421    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.9106   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.9504   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -1.2716   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.1545   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.0052   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.5133    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.8186    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -3.0223    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -2.2197    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -1.4258   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.0539    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.6614   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.2727    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.2766    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    1.0621    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.6339    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.9889    0.1991 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
  8  2  1  0
 28 11  1  0
 12  2  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  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       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.302   4.447   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.407   2.809   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.353   4.025   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      13.878   3.815   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      15.404   3.604   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      14.089   5.340   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.667   2.289   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15                                                            
CONECT   19    6   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    5   21   28                                             
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0251004
HETATM    1  C1  UNL     1      -3.389  -1.135   0.239  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.940   0.183  -0.320  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.662   0.312  -1.673  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.148   0.257  -1.526  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.566   1.346  -0.631  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.728   1.811  -0.742  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.628   1.850   0.352  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.408   1.314   0.502  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.536   1.899   1.537  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.376   1.005   1.809  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.628   0.835   0.477  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.461   0.249  -0.602  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.994  -1.081  -1.128  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.545  -1.105  -1.262  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.035  -1.061   0.133  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.412  -2.152   0.995  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.487  -1.130   0.393  1.00  0.00           C  
HETATM   18  C17 UNL     1       3.389  -0.397  -0.488  1.00  0.00           C  
HETATM   19  O2  UNL     1       2.955   0.241  -1.420  1.00  0.00           O  
HETATM   20  C18 UNL     1       4.873  -0.408  -0.271  1.00  0.00           C  
HETATM   21  O3  UNL     1       5.453   0.368  -1.255  1.00  0.00           O  
HETATM   22  S1  UNL     1       7.105   0.448  -1.141  1.00  0.00           S  
HETATM   23  O4  UNL     1       7.741  -0.343  -2.244  1.00  0.00           O  
HETATM   24  O5  UNL     1       7.601  -0.075   0.166  1.00  0.00           O  
HETATM   25  O6  UNL     1       7.625   2.037  -1.281  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.586  -0.503   1.794  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.216   0.125   2.076  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.724   0.316   0.661  1.00  0.00           C  
HETATM   29  H1  UNL     1      -3.385  -1.945  -0.518  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.882  -1.489   1.128  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.471  -1.014   0.545  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.331  -0.582  -2.273  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.394   1.248  -2.169  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.549  -0.693  -1.140  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.579   0.358  -2.551  1.00  0.00           H  
HETATM   36  H8  UNL     1      -4.923   2.682   0.983  1.00  0.00           H  
HETATM   37  H9  UNL     1      -2.120   2.862   1.117  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.098   2.194   2.445  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.644   1.590   2.446  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.572   0.095   2.342  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.504   1.942   0.210  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.396   0.911  -1.526  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.259  -1.950  -0.521  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.364  -1.272  -2.155  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.763  -0.154  -1.793  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.804  -2.005  -1.821  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.102  -2.513   1.789  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.546  -1.819   1.375  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.240  -3.022   0.330  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.760  -2.220   0.477  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.289  -1.426  -0.354  1.00  0.00           H  
HETATM   52  H24 UNL     1       5.121  -0.054   0.756  1.00  0.00           H  
HETATM   53  H25 UNL     1       7.026   2.661  -0.807  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.361   0.273   1.836  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.835  -1.277   2.524  1.00  0.00           H  
HETATM   56  H28 UNL     1       1.321   1.062   2.637  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.606  -0.634   2.606  1.00  0.00           H  
HETATM   58  H30 UNL     1       1.508   0.989   0.199  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    8   12
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6    6    7
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   28   41
CONECT   12   13   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16   17   28
CONECT   16   47   48   49
CONECT   17   18   26   50
CONECT   18   19   19   20
CONECT   20   21   51   52
CONECT   21   22
CONECT   22   23   23   24   24
CONECT   22   25
CONECT   25   53
CONECT   26   27   54   55
CONECT   27   28   56   57
CONECT   28   58
END

HMDB0251004
     RDKit          3D
Deoxycorticosterone sulfate
 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.3891   -1.1346    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    0.1826   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.3122   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482    0.2574   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659    1.3459   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7280    1.8109   -0.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6279    1.8496    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082    1.3142    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    1.8994    1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755    1.0053    1.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    0.8348    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    0.2487   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -1.0812   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -1.1055   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -1.0614    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4120   -2.1520    0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.1302    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3885   -0.3966   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9547    0.2410   -1.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   -0.4084   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4534    0.3675   -1.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    0.4476   -1.1408 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.7413   -0.3434   -2.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6007   -0.0754    0.1663 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    2.0367   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.5030    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.1248    2.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.3160    0.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854   -1.9449   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -1.4893    1.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.0135    0.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -0.5816   -2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    1.2475   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5485   -0.6929   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791    0.3579   -2.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9226    2.6824    0.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    2.8616    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976    2.1937    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.5896    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.0946    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.9421    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    0.9106   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.9504   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -1.2716   -2.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -0.1545   -1.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8036   -2.0052   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018   -2.5133    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.8186    1.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -3.0223    0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602   -2.2197    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2890   -1.4258   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210   -0.0539    0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    2.6614   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608    0.2727    1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -1.2766    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    1.0621    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.6339    2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082    0.9889    0.1991 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  2  0
 22 25  1  0
 17 26  1  0
 26 27  1  0
 27 28  1  0
  8  2  1  0
 28 11  1  0
 12  2  1  0
 28 15  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 20 51  1  0
 20 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  0
 27 57  1  0
 28 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Deoxycorticosterone sulfuric acid	Generator
Deoxycorticosterone sulphate	Generator
Deoxycorticosterone sulphuric acid	Generator

Chemical Formula

C₂₁H₃₀O₆S

Average Molecular Weight

410.53

Monoisotopic Molecular Weight

410.17630986

IUPAC Name

(2-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl}-2-oxoethoxy)sulfonic acid

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COS(O)(=O)=O

InChI Identifier

InChI=1S/C21H30O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3,(H,24,25,26)

InChI Key

PFWWYTIRUGAMOH-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

Progestogin-skeleton
Sulfated steroid skeleton
20-oxosteroid
Pregnane-skeleton
3-oxo-delta-4-steroid
Oxosteroid
3-oxosteroid
Delta-4-steroid
Cyclohexenone
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Cyclic ketone
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	1.02	ALOGPS
logP	3.39	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.74 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.4 m³·mol⁻¹	ChemAxon
Polarizability	43.28 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]-	227.272	30932474
DeepCCS	[M+Na]+	202.595	30932474
AllCCS	[M+H]+	197.7	32859911
AllCCS	[M+H-H2O]+	195.4	32859911
AllCCS	[M+NH4]+	199.7	32859911
AllCCS	[M+Na]+	200.3	32859911
AllCCS	[M-H]-	196.6	32859911
AllCCS	[M+Na-2H]-	197.4	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	16.228 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2770.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	317.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	207.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	514.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	622.9 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	766.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	94.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1309.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	491.4 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	1589.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	351.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	463.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	273.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	293.8 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	42.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Deoxycorticosterone sulfate	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COS(O)(=O)=O	4681.0	Standard polar	33892256
Deoxycorticosterone sulfate	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COS(O)(=O)=O	2781.4	Standard non polar	33892256
Deoxycorticosterone sulfate	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2C(=O)COS(O)(=O)=O	3603.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Deoxycorticosterone sulfate,1TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C)CCC12	3666.9	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C)CCC12	3591.3	Standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C)CCC12	4197.9	Standard polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3552.2	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3467.6	Standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C)CCC12	4361.2	Standard polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O)CCC12	3568.9	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O)CCC12	3486.5	Standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O)CCC12	4349.4	Standard polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #4	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3655.5	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #4	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3497.5	Standard non polar	33892256
Deoxycorticosterone sulfate,1TMS,isomer #4	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C)CCC12	4333.2	Standard polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3641.7	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3652.9	Standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	4250.1	Standard polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C)CCC12	3610.9	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C)CCC12	3636.0	Standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C)CCC12	4244.2	Standard polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #3	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3695.5	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #3	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3671.8	Standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #3	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	4224.0	Standard polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3531.5	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3609.4	Standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C)CCC12	4383.1	Standard polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3631.0	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C)CCC12	3595.3	Standard non polar	33892256
Deoxycorticosterone sulfate,2TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C)CCC12	4367.3	Standard polar	33892256
Deoxycorticosterone sulfate,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3605.1	Semi standard non polar	33892256
Deoxycorticosterone sulfate,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3722.9	Standard non polar	33892256
Deoxycorticosterone sulfate,3TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	4232.1	Standard polar	33892256
Deoxycorticosterone sulfate,3TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3618.9	Semi standard non polar	33892256
Deoxycorticosterone sulfate,3TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	3725.0	Standard non polar	33892256
Deoxycorticosterone sulfate,3TMS,isomer #2	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C)O[Si](C)(C)C)CCC12	4213.1	Standard polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3882.1	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	3880.2	Standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	4306.7	Standard polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	3841.8	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	3754.4	Standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4491.4	Standard polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O)CCC12	3838.3	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O)CCC12	3764.9	Standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O)CCC12	4478.0	Standard polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #4	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	3910.2	Semi standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #4	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	3774.5	Standard non polar	33892256
Deoxycorticosterone sulfate,1TBDMS,isomer #4	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4470.3	Standard polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4130.7	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4207.3	Standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #1	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4401.4	Standard polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	4087.3	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	4187.4	Standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=O)COS(=O)(=O)O[Si](C)(C)C(C)(C)C)CCC12	4392.5	Standard polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #3	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4140.6	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #3	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4201.8	Standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #3	CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4388.0	Standard polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4070.5	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4129.0	Standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4541.6	Standard polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4117.2	Semi standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4102.5	Standard non polar	33892256
Deoxycorticosterone sulfate,2TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O)O[Si](C)(C)C(C)(C)C)CCC12	4542.8	Standard polar	33892256
Deoxycorticosterone sulfate,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4295.8	Semi standard non polar	33892256
Deoxycorticosterone sulfate,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4506.7	Standard non polar	33892256
Deoxycorticosterone sulfate,3TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(=C(COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4405.8	Standard polar	33892256
Deoxycorticosterone sulfate,3TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4252.6	Semi standard non polar	33892256
Deoxycorticosterone sulfate,3TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4481.0	Standard non polar	33892256
Deoxycorticosterone sulfate,3TBDMS,isomer #2	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(C)C(C(=COS(=O)(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CCC12	4395.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycorticosterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qd-0596000000-bf41c4eebb4b27775395	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Deoxycorticosterone sulfate 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 - Deoxycorticosterone sulfate 10V, Positive-QTOF	splash10-03di-0031900000-a2fde076f6cbaad8caaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycorticosterone sulfate 20V, Positive-QTOF	splash10-00xr-0390000000-c98084a94a0c192a4ffa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycorticosterone sulfate 40V, Positive-QTOF	splash10-0a4i-1910000000-1c51de90722b25f631fb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycorticosterone sulfate 10V, Negative-QTOF	splash10-0a4i-0000900000-3dffe16d9c85d7f0ab65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycorticosterone sulfate 20V, Negative-QTOF	splash10-0a4i-4130900000-bd9155e59e0962d384e9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Deoxycorticosterone sulfate 40V, Negative-QTOF	splash10-052b-9263300000-f522eb45331137f296b2	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

28569313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73744588

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 Deoxycorticosterone sulfate (HMDB0251004)

MOL for HMDB0251004 (Deoxycorticosterone sulfate)

3D MOL for HMDB0251004 (Deoxycorticosterone sulfate)

3D SDF for HMDB0251004 (Deoxycorticosterone sulfate)

3D-SDF for HMDB0251004 (Deoxycorticosterone sulfate)

PDB for HMDB0251004 (Deoxycorticosterone sulfate)

3D PDB for HMDB0251004 (Deoxycorticosterone sulfate)

SMILES for HMDB0251004 (Deoxycorticosterone sulfate)

INCHI for HMDB0251004 (Deoxycorticosterone sulfate)

Structure for HMDB0251004 (Deoxycorticosterone sulfate)

3D Structure for HMDB0251004 (Deoxycorticosterone sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra