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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:18:42 UTC

Update Date

2021-09-14 15:40:13 UTC

HMDB ID

HMDB0041620

Secondary Accession Numbers

HMDB41620

Metabolite Identification

Common Name

17-Beta-Estradiol-3,17-beta-sulfate

Description

17-Beta-Estradiol-3,17-beta-sulfate, also known as 17-b-estradiol-3,17-b-sulfuric acid or estradiol 3,17-disulfate, 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 17-Beta-Estradiol-3,17-beta-sulfate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241221592D          

 31 34  0  0  0  0            999 V2000
   -2.5634    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1345   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0791    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    3.2147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  7 18  1  6  0  0  0
 10 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0041620
     RDKit          3D
17-Beta-Estradiol-3,17-beta-sulfate
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.1409    1.3842   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3211   -0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7178    0.7071    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.0098    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -0.2098    0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8970    0.0674    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.2821    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.3993    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.3240   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    0.4527   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    0.1257    0.8887 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4183   -0.3319    2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -0.9943    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086    1.5016    1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.8962   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.0149   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.2678   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.0331   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.7828   -0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5985   -0.9841   -0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4013   -1.3561   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.9217   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -0.1084   -0.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4441    1.0673   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.2971    1.1593 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8701    2.3958    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    0.0865    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    1.9011    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.6134   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.3023   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    1.0794   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.1438    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    1.5733    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.3057    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.8416    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.9955    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    2.1062    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.3657    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.1074    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.7521   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -3.0039   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.6644    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -2.0322   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.9391   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -0.0303   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.6809    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -2.4369   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -0.7471   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -1.8457   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -0.3554   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.6697    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    1.5805   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  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
  5 36  1  1
  7 37  1  0
  8 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  1
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 28 52  1  0
M  END


  Mrv0541 02241221592D          

 31 34  0  0  0  0            999 V2000
   -2.5634    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2779   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5634   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    1.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1345   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    0.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4200    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791    2.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    2.0036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2945    1.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0791    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    0.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -0.0589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4802    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410    3.2147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    4.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    2.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9379    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  0  0  0  0
  7 18  1  6  0  0  0
 10 19  1  1  0  0  0
 15 20  1  6  0  0  0
 14 21  1  1  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041620

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
VPLAJGAMHNQZIY-ZBRFXRBCSA-N

> <FORMULA>
C18H24O8S2

> <MOLECULAR_WEIGHT>
432.508

> <EXACT_MASS>
432.091259124

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24201994102741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-0.91

> <JCHEM_LOGP>
3.3251737500000007

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.2306822973872906

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9237120291081728

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
99.88829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041620
     RDKit          3D
17-Beta-Estradiol-3,17-beta-sulfate
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.1409    1.3842   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3211   -0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7178    0.7071    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.0098    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -0.2098    0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8970    0.0674    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.2821    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.3993    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.3240   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    0.4527   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    0.1257    0.8887 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4183   -0.3319    2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -0.9943    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086    1.5016    1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.8962   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.0149   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.2678   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.0331   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.7828   -0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5985   -0.9841   -0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4013   -1.3561   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.9217   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -0.1084   -0.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4441    1.0673   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.2971    1.1593 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8701    2.3958    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    0.0865    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    1.9011    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.6134   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.3023   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    1.0794   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.1438    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    1.5733    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.3057    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.8416    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.9955    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    2.1062    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.3657    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.1074    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.7521   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -3.0039   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.6644    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -2.0322   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.9391   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -0.0303   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.6809    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -2.4369   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -0.7471   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -1.8457   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -0.3554   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.6697    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    1.5805   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  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
  5 36  1  1
  7 37  1  0
  8 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  1
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 28 52  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.785   2.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.119   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.119  -0.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.785  -0.880   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.451  -0.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.451   1.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.118   2.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.118  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.784  -0.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.784   1.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.784   4.510   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.118   3.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.014   4.216   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.550   3.740   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.550   2.200   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.014   1.724   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.919   2.970   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      -2.118   0.660   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -0.784   2.970   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       0.550   0.660   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       0.550   5.280   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.490   5.681   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.452  -0.880   0.000  0.00  0.00           O+0
HETATM   24  S   UNK     0      -8.786  -0.110   0.000  0.00  0.00           S+0
HETATM   25  O   UNK     0     -10.230   0.605   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -8.071   1.375   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -9.611  -1.595   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       3.997   6.001   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0       3.757   7.685   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.202   4.416   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.484   6.399   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10   12   18                                             
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   15    7   19                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   14   17   22                                                  
CONECT   14   11   13   15   21                                             
CONECT   15   10   16   14   20                                             
CONECT   16   15   17                                                       
CONECT   17   13   16                                                       
CONECT   18    7                                                            
CONECT   19   10                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13   28                                                       
CONECT   23    3   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   22   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0041620
HETATM    1  C1  UNL     1      -2.141   1.384  -1.153  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.243   0.321  -0.108  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.718   0.707   1.230  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.242   1.010   1.041  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.446  -0.210   0.548  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.897   0.067   0.351  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.477   1.282   0.608  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.831   1.399   0.382  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.577   0.324  -0.089  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.948   0.453  -0.315  1.00  0.00           O  
HETATM   11  S1  UNL     1       7.097   0.126   0.889  1.00  0.00           S  
HETATM   12  O2  UNL     1       6.418  -0.332   2.145  1.00  0.00           O  
HETATM   13  O3  UNL     1       8.019  -0.994   0.462  1.00  0.00           O  
HETATM   14  O4  UNL     1       8.009   1.502   1.160  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.972  -0.896  -0.343  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.637  -1.015  -0.121  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.854  -2.268  -0.350  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.587  -2.033  -1.101  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.145  -0.783  -0.719  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.599  -0.984  -0.509  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.401  -1.356  -1.698  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.809  -0.922  -1.336  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.716  -0.108  -0.068  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.444   1.067  -0.133  1.00  0.00           O  
HETATM   25  S2  UNL     1      -5.457   1.297   1.159  1.00  0.00           S  
HETATM   26  O6  UNL     1      -4.870   2.396   2.015  1.00  0.00           O  
HETATM   27  O7  UNL     1      -5.649   0.086   1.998  1.00  0.00           O  
HETATM   28  O8  UNL     1      -6.926   1.901   0.567  1.00  0.00           O  
HETATM   29  H1  UNL     1      -1.140   1.613  -1.502  1.00  0.00           H  
HETATM   30  H2  UNL     1      -2.605   2.302  -0.739  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.784   1.079  -2.018  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.831  -0.144   1.913  1.00  0.00           H  
HETATM   33  H5  UNL     1      -2.249   1.573   1.671  1.00  0.00           H  
HETATM   34  H6  UNL     1       0.211   1.306   1.997  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.190   1.842   0.288  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.367  -0.995   1.333  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.860   2.106   0.978  1.00  0.00           H  
HETATM   38  H10 UNL     1       4.320   2.366   0.581  1.00  0.00           H  
HETATM   39  H11 UNL     1       8.042   2.107   0.371  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.524  -1.752  -0.710  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.470  -3.004  -0.897  1.00  0.00           H  
HETATM   42  H14 UNL     1       1.592  -2.664   0.651  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.853  -2.032  -2.198  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.052  -2.939  -0.970  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.065  -0.030  -1.525  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.735  -1.681   0.346  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.376  -2.437  -1.946  1.00  0.00           H  
HETATM   48  H20 UNL     1      -2.060  -0.747  -2.565  1.00  0.00           H  
HETATM   49  H21 UNL     1      -4.400  -1.846  -1.145  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.299  -0.355  -2.160  1.00  0.00           H  
HETATM   51  H23 UNL     1      -3.953  -0.670   0.840  1.00  0.00           H  
HETATM   52  H24 UNL     1      -7.039   1.581  -0.367  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   20   23
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   19   36
CONECT    6    7    7   16
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   39
CONECT   15   16   16   40
CONECT   16   17
CONECT   17   18   41   42
CONECT   18   19   43   44
CONECT   19   20   45
CONECT   20   21   46
CONECT   21   22   47   48
CONECT   22   23   49   50
CONECT   23   24   51
CONECT   24   25
CONECT   25   26   26   27   27
CONECT   25   28
CONECT   28   52
END

HMDB0041620
     RDKit          3D
17-Beta-Estradiol-3,17-beta-sulfate
 52 55  0  0  0  0  0  0  0  0999 V2000
   -2.1409    1.3842   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3211   -0.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7178    0.7071    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.0098    1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -0.2098    0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8970    0.0674    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.2821    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.3993    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    0.3240   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    0.4527   -0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0972    0.1257    0.8887 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.4183   -0.3319    2.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187   -0.9943    0.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0086    1.5016    1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9716   -0.8962   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -1.0149   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -2.2678   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -2.0331   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.7828   -0.7192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5985   -0.9841   -0.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4013   -1.3561   -1.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.9217   -1.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156   -0.1084   -0.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4441    1.0673   -0.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4572    1.2971    1.1593 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.8701    2.3958    2.0152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    0.0865    1.9976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9256    1.9011    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.6134   -1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    2.3023   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844    1.0794   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.1438    1.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492    1.5733    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.3057    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.8416    0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3669   -0.9955    1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    2.1062    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.3657    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.1074    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.7521   -0.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701   -3.0039   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918   -2.6644    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535   -2.0322   -2.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0522   -2.9391   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648   -0.0303   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353   -1.6809    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -2.4369   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -0.7471   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3996   -1.8457   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995   -0.3554   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9533   -0.6697    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0391    1.5805   -0.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  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
  5 36  1  1
  7 37  1  0
  8 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  6
 20 46  1  1
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  1
 28 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
17-b-Estradiol-3,17-b-sulfate	Generator
17-b-Estradiol-3,17-b-sulfuric acid	Generator
17-b-Estradiol-3,17-b-sulphate	Generator
17-b-Estradiol-3,17-b-sulphuric acid	Generator
17-beta-Estradiol-3,17-beta-sulfuric acid	Generator
17-beta-Estradiol-3,17-beta-sulphate	Generator
17-beta-Estradiol-3,17-beta-sulphuric acid	Generator
17-Β-estradiol-3,17-β-sulfate	Generator
17-Β-estradiol-3,17-β-sulfuric acid	Generator
17-Β-estradiol-3,17-β-sulphate	Generator
17-Β-estradiol-3,17-β-sulphuric acid	Generator
17beta-Estradiol-3,17-disulfate	MeSH
Estradiol 3,17-disulfate, (17alpha)-isomer	MeSH
Estradiol 3,17-disulfate, dipotassium salt, (17beta)-isomer	MeSH
Estradiol 3,17-disulfate	MeSH
Estradiol 3,17-disulfate, disodium salt, (17beta)-isomer	MeSH
e2-3S-17S	HMDB

Chemical Formula

C₁₈H₂₄O₈S₂

Average Molecular Weight

432.508

Monoisotopic Molecular Weight

432.091259124

IUPAC Name

[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid

Traditional Name

[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]

InChI Identifier

InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

InChI Key

VPLAJGAMHNQZIY-ZBRFXRBCSA-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
Estrane-skeleton
Phenanthrene
Arylsulfate
Tetralin
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041620)

Cellular substructure

Organ

Liver (HMDB: HMDB0041620)
Kidney (HMDB: HMDB0041620)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041620)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0041620)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041620)

Source

Endogenous

Endogenous (HMDB: HMDB0041620)

Animal

Animal (HMDB: HMDB0041620)

Exogenous

Food

Food (HMDB: HMDB0041620)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041620)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041620)

Lipid metabolism pathway (HMDB: HMDB0041620)

Cellular process

Cell signaling (HMDB: HMDB0041620)

Biochemical process

Lipid transport (HMDB: HMDB0041620)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0041620)

Molecular messenger

Signaling molecule (HMDB: HMDB0041620)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041620)

Physical Properties

State

Solid

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
Water Solubility	0.017 g/L	ALOGPS
logP	-0.91	ALOGPS
logP	3.33	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	99.89 m³·mol⁻¹	ChemAxon
Polarizability	43.24 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
DarkChem	[M+H]+	199.048	31661259
DarkChem	[M-H]-	191.41	31661259
DeepCCS	[M-2H]-	235.379	30932474
DeepCCS	[M+Na]+	210.095	30932474
AllCCS	[M+H]+	196.4	32859911
AllCCS	[M+H-H2O]+	194.2	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	198.9	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	192.5	32859911
AllCCS	[M+HCOO]-	193.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.0 minutes	32390414
Predicted by Siyang on May 30, 2022	16.3998 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2505.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	380.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	199.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	199.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	455.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	668.6 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	748.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	108.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1301.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	529.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1794.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	377.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	438.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	316.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	238.8 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	121.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-Beta-Estradiol-3,17-beta-sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]	5469.6	Standard polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]	3187.2	Standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate	[H][C@@]12CC[C@H](OS(O)(=O)=O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]	3609.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17-Beta-Estradiol-3,17-beta-sulfate,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3596.8	Semi standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3448.9	Standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O	3582.6	Semi standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O	3437.3	Standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3567.2	Semi standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O[Si](C)(C)C	3639.6	Standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O)=CC=C4[C@H]3CC[C@]12C	3848.9	Semi standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O)=CC=C4[C@H]3CC[C@]12C	3740.6	Standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12	3846.7	Semi standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O)CC[C@@H]12	3759.0	Standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4051.6	Semi standard non polar	33892256
17-Beta-Estradiol-3,17-beta-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OS(=O)(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	4230.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0269500000-a8c5e19efae87fb2fe48	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Beta-Estradiol-3,17-beta-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 - 17-Beta-Estradiol-3,17-beta-sulfate 10V, Positive-QTOF	splash10-001i-0014900000-357e612f1689d2b396d7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 20V, Positive-QTOF	splash10-052r-0059100000-6b369627988102df57bf	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 40V, Positive-QTOF	splash10-0frf-4494000000-d5aba17e7de348ed43e5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 10V, Negative-QTOF	splash10-001i-0003900000-f84d83854199732e9a4a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 20V, Negative-QTOF	splash10-0ue9-0049100000-2c07b8a03f2efc81907a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 40V, Negative-QTOF	splash10-001i-9085000000-98190f7e28dbf88bb8d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 10V, Negative-QTOF	splash10-001i-0000900000-ffa94c2d2acb7dac6575	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 20V, Negative-QTOF	splash10-000t-9000800000-2c8ad595d57d84cb2ce7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 40V, Negative-QTOF	splash10-0002-9000100000-35b3234390721fcdfbca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 10V, Positive-QTOF	splash10-001i-0001900000-1c63cba88d39fd2a2894	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 20V, Positive-QTOF	splash10-0udi-0095000000-ecdef5e9594f00d313b1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Beta-Estradiol-3,17-beta-sulfate 40V, Positive-QTOF	splash10-052r-1984000000-d240525d4e07ec914486	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

FDB021781

KNApSAcK ID

Not Available

Chemspider ID

59803

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66430

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

Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16;1217(29):4784-95. doi: 10.1016/j.chroma.2010.05.024. Epub 2010 May 25. [PubMed:20541211 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Tso J, Aga DS: A systematic investigation to optimize simultaneous extraction and liquid chromatography tandem mass spectrometry analysis of estrogens and their conjugated metabolites in milk. J Chromatogr A. 2010 Jul 16. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 17-Beta-Estradiol-3,17-beta-sulfate (HMDB0041620)

MOL for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

3D MOL for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

3D SDF for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

3D-SDF for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

PDB for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

3D PDB for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

SMILES for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

INCHI for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

Structure for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

3D Structure for HMDB0041620 (17-Beta-Estradiol-3,17-beta-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra