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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:53:44 UTC

Update Date

2022-11-23 21:39:02 UTC

HMDB ID

HMDB0244759

Secondary Accession Numbers

None

Metabolite Identification

Common Name

16beta-Hydroxydehydroepiandrosterone sulfate

Description

16beta-OH-Dhea sulfate, also known as 16b-OH-dhea sulfuric acid or 16b-OH-dhea sulphate, 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 very few articles have been published on 16beta-OH-Dhea sulfate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 16beta-hydroxydehydroepiandrosterone sulfate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 16beta-Hydroxydehydroepiandrosterone 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


  Mrv1652309102123542D          

 26 29  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
    2.6708    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
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.3994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    1.0301    0.0000 O   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
    7.2632    0.7029    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  2  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END

HMDB0244759
     RDKit          3D
16beta-OH-Dhea sulfate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.3773    0.6645   -2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.3769   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.5368   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    1.2445    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    0.5710   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.6281   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -1.8818   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.4993   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -0.4328   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -0.0248   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    0.5866    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -0.3398    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.7980    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    1.7275    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.3566    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.3471    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.8967   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.5836    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -0.8595    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -1.7110    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -1.2819    2.5007 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1653   -2.4660    3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.6203    3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.1160    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.0441   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2390   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    1.1844   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.3191   -3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    1.1864   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    2.3946   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.9475    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    2.2285    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.7152    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.3854   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.4544   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -2.3415   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -2.6204   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -2.0767   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.7370   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.8782   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    0.9020    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    0.1335    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    2.0732    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    2.6536    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    2.4467   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.1003    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.5223    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -1.3593    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.1960    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.5492   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.6515    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.6405    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.1351    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053   -0.1050    1.4754 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 17  2  1  0
 25  2  1  0
 15  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 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
 18 51  1  0
 18 52  1  0
 19 53  1  0
 24 54  1  0
M  END


  Mrv1652309102123542D          

 26 29  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
    2.6708    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
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    0.3994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -0.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618   -0.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018    1.0301    0.0000 O   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
    7.2632    0.7029    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  2  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244759

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CC=C4CC(O)CCC34C)C1CC(OS(O)(=O)=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O6S/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(17(19)21)25-26(22,23)24/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)

> <INCHI_KEY>
UNURIUSTYBXRLV-UHFFFAOYSA-N

> <FORMULA>
C19H28O6S

> <MOLECULAR_WEIGHT>
384.49

> <EXACT_MASS>
384.160659796

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.70823730389634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{5-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
1.123387999087427

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.014281657872445

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7230295639939026

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1196342853461863

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
96.14289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{5-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244759
     RDKit          3D
16beta-OH-Dhea sulfate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.3773    0.6645   -2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.3769   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.5368   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    1.2445    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    0.5710   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.6281   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -1.8818   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.4993   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -0.4328   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -0.0248   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    0.5866    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -0.3398    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.7980    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    1.7275    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.3566    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.3471    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.8967   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.5836    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -0.8595    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -1.7110    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -1.2819    2.5007 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1653   -2.4660    3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.6203    3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.1160    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.0441   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2390   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    1.1844   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.3191   -3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    1.1864   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    2.3946   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.9475    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    2.2285    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.7152    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.3854   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.4544   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -2.3415   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -2.6204   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -2.0767   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.7370   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.8782   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    0.9020    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    0.1335    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    2.0732    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    2.6536    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    2.4467   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.1003    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.5223    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -1.3593    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.1960    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.5492   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.6515    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.6405    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.1351    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053   -0.1050    1.4754 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 17  2  1  0
 25  2  1  0
 15  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 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
 18 51  1  0
 18 52  1  0
 19 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         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       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.978  -1.480   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0      -0.131   0.746   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      -1.308  -0.247   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.862  -0.432   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.123   1.923   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.558   1.312   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   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18   25                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   14                                                            
CONECT   26    5                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0244759
HETATM    1  C1  UNL     1      -2.377   0.664  -2.676  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.265   0.377  -1.197  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.752   1.537  -0.415  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.508   1.245   0.386  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.518   0.571  -0.503  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.019  -0.628  -1.210  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.813  -1.882  -0.971  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.207  -1.499  -1.264  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.696  -0.433  -0.695  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.082  -0.025  -0.967  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.635   0.587   0.289  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.757  -0.340   1.320  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.857   1.798   0.644  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.396   1.728   0.495  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.817   0.357   0.239  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.707  -0.347   1.540  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.468  -0.897  -1.037  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.898  -1.584   0.195  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.178  -0.859   0.578  1.00  0.00           C  
HETATM   20  O2  UNL     1      -4.180  -1.711   0.961  1.00  0.00           O  
HETATM   21  S1  UNL     1      -4.683  -1.282   2.501  1.00  0.00           S  
HETATM   22  O3  UNL     1      -5.165  -2.466   3.283  1.00  0.00           O  
HETATM   23  O4  UNL     1      -3.525  -0.620   3.192  1.00  0.00           O  
HETATM   24  O5  UNL     1      -5.901  -0.116   2.369  1.00  0.00           O  
HETATM   25  C19 UNL     1      -3.554  -0.044  -0.603  1.00  0.00           C  
HETATM   26  O6  UNL     1      -4.644   0.239  -1.024  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.307   1.184  -2.952  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.369  -0.319  -3.216  1.00  0.00           H  
HETATM   29  H3  UNL     1      -1.457   1.186  -2.979  1.00  0.00           H  
HETATM   30  H4  UNL     1      -1.528   2.395  -1.103  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.502   1.948   0.315  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.077   2.228   0.680  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.755   0.715   1.298  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.774   1.385  -1.255  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.117  -0.454  -2.327  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.643  -2.342  -0.005  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.452  -2.620  -1.746  1.00  0.00           H  
HETATM   38  H12 UNL     1       2.825  -2.077  -1.931  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.128   0.737  -1.761  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.722  -0.878  -1.268  1.00  0.00           H  
HETATM   41  H15 UNL     1       5.688   0.902   0.050  1.00  0.00           H  
HETATM   42  H16 UNL     1       5.190   0.134   2.076  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.139   2.073   1.704  1.00  0.00           H  
HETATM   44  H18 UNL     1       4.285   2.654   0.040  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.067   2.447  -0.297  1.00  0.00           H  
HETATM   46  H20 UNL     1       1.902   2.100   1.433  1.00  0.00           H  
HETATM   47  H21 UNL     1       0.714  -0.522   1.940  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.212  -1.359   1.519  1.00  0.00           H  
HETATM   49  H23 UNL     1       2.269   0.196   2.359  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.792  -1.549  -1.904  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.221  -2.652   0.008  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.182  -1.640   1.013  1.00  0.00           H  
HETATM   53  H27 UNL     1      -2.995  -0.135   1.404  1.00  0.00           H  
HETATM   54  H28 UNL     1      -6.305  -0.105   1.475  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   17   25
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   15   34
CONECT    6    7   17   35
CONECT    7    8   36   37
CONECT    8    9    9   38
CONECT    9   10   15
CONECT   10   11   39   40
CONECT   11   12   13   41
CONECT   12   42
CONECT   13   14   43   44
CONECT   14   15   45   46
CONECT   15   16
CONECT   16   47   48   49
CONECT   17   18   50
CONECT   18   19   51   52
CONECT   19   20   25   53
CONECT   20   21
CONECT   21   22   22   23   23
CONECT   21   24
CONECT   24   54
CONECT   25   26   26
END

HMDB0244759
     RDKit          3D
16beta-OH-Dhea sulfate
 54 57  0  0  0  0  0  0  0  0999 V2000
   -2.3773    0.6645   -2.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    0.3769   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7525    1.5368   -0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    1.2445    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5179    0.5710   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195   -0.6281   -1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -1.8818   -0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072   -1.4993   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6962   -0.4328   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820   -0.0248   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    0.5866    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -0.3398    1.3202 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.7980    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    1.7275    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.3566    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.3471    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.8967   -1.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979   -1.5836    0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776   -0.8595    0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -1.7110    0.9611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834   -1.2819    2.5007 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.1653   -2.4660    3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5251   -0.6203    3.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9012   -0.1160    2.3691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.0441   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2390   -1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066    1.1844   -2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.3191   -3.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    1.1864   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285    2.3946   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022    1.9475    0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775    2.2285    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    0.7152    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.3854   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.4544   -2.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6428   -2.3415   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -2.6204   -1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251   -2.0767   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.7370   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218   -0.8782   -1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    0.9020    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900    0.1335    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    2.0732    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    2.6536    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    2.4467   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    2.1003    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136   -0.5223    1.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119   -1.3593    1.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.1960    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -1.5492   -1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -2.6515    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.6405    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.1351    1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3053   -0.1050    1.4754 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
 19 25  1  0
 25 26  2  0
 17  2  1  0
 25  2  1  0
 15  5  1  0
 15  9  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 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
 18 51  1  0
 18 52  1  0
 19 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16b-OH-Dhea sulfate	Generator
16b-OH-Dhea sulfuric acid	Generator
16b-OH-Dhea sulphate	Generator
16b-OH-Dhea sulphuric acid	Generator
16beta-OH-Dhea sulfuric acid	Generator
16beta-OH-Dhea sulphate	Generator
16beta-OH-Dhea sulphuric acid	Generator
16Β-OH-dhea sulfate	Generator
16Β-OH-dhea sulfuric acid	Generator
16Β-OH-dhea sulphate	Generator
16Β-OH-dhea sulphuric acid	Generator

Chemical Formula

C₁₉H₂₈O₆S

Average Molecular Weight

384.49

Monoisotopic Molecular Weight

384.160659796

IUPAC Name

{5-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl}oxidanesulfonic acid

Traditional Name

{5-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CC=C4CC(O)CCC34C)C1CC(OS(O)(=O)=O)C2=O

InChI Identifier

InChI=1S/C19H28O6S/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(17(19)21)25-26(22,23)24/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)

InChI Key

UNURIUSTYBXRLV-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
Androgen-skeleton
Androstane-skeleton
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Oxosteroid
17-oxosteroid
Hydroxysteroid
Delta-5-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Ketone
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	0.18	ALOGPS
logP	1.12	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.14 m³·mol⁻¹	ChemAxon
Polarizability	40.71 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]-	222.52	30932474
DeepCCS	[M+Na]+	198.811	30932474
AllCCS	[M+H]+	192.2	32859911
AllCCS	[M+H-H2O]+	189.8	32859911
AllCCS	[M+NH4]+	194.5	32859911
AllCCS	[M+Na]+	195.1	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16beta-OH-Dhea sulfate	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC(OS(O)(=O)=O)C2=O	3821.9	Standard polar	33892256
16beta-OH-Dhea sulfate	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC(OS(O)(=O)=O)C2=O	2656.1	Standard non polar	33892256
16beta-OH-Dhea sulfate	CC12CCC3C(CC=C4CC(O)CCC34C)C1CC(OS(O)(=O)=O)C2=O	3216.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16beta-OH-Dhea sulfate,2TMS,isomer #1	CC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43C)C1CC(OS(=O)(=O)O[Si](C)(C)C)C2=O	3317.5	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #1	CC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43C)C1CC(OS(=O)(=O)O[Si](C)(C)C)C2=O	3328.9	Standard non polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #1	CC12CCC3C(CC=C4CC(O[Si](C)(C)C)CCC43C)C1CC(OS(=O)(=O)O[Si](C)(C)C)C2=O	3966.9	Standard polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O)CC12	3240.1	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O)CC12	3205.5	Standard non polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #2	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O)CC12	4000.0	Standard polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #3	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)CC12	3276.9	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #3	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)CC12	3279.6	Standard non polar	33892256
16beta-OH-Dhea sulfate,2TMS,isomer #3	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)CC12	3944.0	Standard polar	33892256
16beta-OH-Dhea sulfate,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)CC12	3222.7	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)CC12	3392.5	Standard non polar	33892256
16beta-OH-Dhea sulfate,3TMS,isomer #1	CC12CCC(O[Si](C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)CC12	3899.8	Standard polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #1	CC12CCC3C(CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=O	3772.1	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #1	CC12CCC3C(CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=O	3932.0	Standard non polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #1	CC12CCC3C(CC=C4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C1CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C2=O	4129.3	Standard polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)CC12	3717.8	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)CC12	3754.4	Standard non polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #2	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)CC12	4179.2	Standard polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #3	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC12	3737.0	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #3	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC12	3825.8	Standard non polar	33892256
16beta-OH-Dhea sulfate,2TBDMS,isomer #3	CC12CCC(O)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC12	4111.7	Standard polar	33892256
16beta-OH-Dhea sulfate,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC12	3852.9	Semi standard non polar	33892256
16beta-OH-Dhea sulfate,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC12	4177.5	Standard non polar	33892256
16beta-OH-Dhea sulfate,3TBDMS,isomer #1	CC12CCC(O[Si](C)(C)C(C)(C)C)CC1=CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC12	4092.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar3-0229000000-527d817918ca9d9af81e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 16beta-Hydroxydehydroepiandrosterone sulfate 10V, Positive-QTOF	splash10-00kr-0029000000-25f673b72439eefdd8f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate 20V, Positive-QTOF	splash10-014i-0392000000-45ea845401845ecfbb23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate 40V, Positive-QTOF	splash10-0c03-2960000000-6aa97f36813b2f997a82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate 10V, Negative-QTOF	splash10-001i-2009000000-4c346207609b43026e82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate 20V, Negative-QTOF	splash10-0002-9000000000-b427a7756f10c58e2353	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16beta-Hydroxydehydroepiandrosterone sulfate 40V, Negative-QTOF	splash10-0002-9003000000-6b4237d46e404daa4dc7	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

21428951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53420738

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 16beta-Hydroxydehydroepiandrosterone sulfate (HMDB0244759)

MOL for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

3D MOL for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

3D SDF for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

3D-SDF for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

PDB for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

3D PDB for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

SMILES for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

INCHI for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

Structure for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

3D Structure for HMDB0244759 (16beta-Hydroxydehydroepiandrosterone sulfate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra