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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-08-13 19:06:21 UTC

Update Date

2021-09-14 15:40:24 UTC

HMDB ID

HMDB0004448

Secondary Accession Numbers

HMDB04448

Metabolite Identification

Common Name

17beta-Estradiol 3-sulfate

Description

17beta-Estradiol 3-sulfate, also known as estradiol 3-sulfuric acid or estradiol-17beta 3-sulfate, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. 17beta-Estradiol 3-sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. The estrogen patch is a delivery system for estradiol used as hormone replacement therapy to treat the symptoms of menopause, such as hot flashes and vaginal dryness, and to prevent osteoporosis. Originally marketed as Vivelle(Novartis), it was discontinued in 2003 and reintroduced in a smaller form as Vivelle-Dot. Although estrogen is given transdermally rather than in the standard oral tablets, the estrogen patch carries similar risks and benefits as more conventional forms of estrogen-only hormone replacement therapy.

Structure

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


  Mrv1652304202021552D          

 27 30  0  0  0  0            999 V2000
10002.142910001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8648 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1504 9998.5388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7369 9999.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5619 9999.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4318 9998.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.429310000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7156 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7163 9998.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4308 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.429610001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.715110000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7151 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4296 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0054 9999.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2910 9999.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5764 9999.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5764 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2909 9998.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0054 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.928810000.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.144210000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1441 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.9287 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.413610000.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183710001.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  6  0  0  0
 11 15  1  0  0  0  0
 15  7  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19  2  1  0  0  0  0
 14 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 15 24  1  0  0  0  0
 24  9  1  6  0  0  0
 12 23  1  0  0  0  0
 23  1  1  1  0  0  0
M  END

HMDB0004448
     RDKit          3D
17beta-Estradiol 3-sulfate
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.6799   -1.4581    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7639   -0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.5653   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -1.5879   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -0.1808   -0.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5021   -0.1548   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.3078    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -1.1676    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.0890    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    0.2091    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    0.2899   -0.2890 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6031    1.6504   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    0.0290    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.8626   -1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    1.2519    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.1048    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.2555   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.0692    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.6746    0.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    0.6616    0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909    1.2381    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.6601    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -0.4451   -0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9358   -1.5190   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.4181    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -2.5339    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -1.1107    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.2105   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -2.6158   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.1466   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -2.0827    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.2796   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.2913   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -2.0218    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -1.7252   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.2366    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    2.3473   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    3.2084    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    2.4666    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    2.7847   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.2109    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.1523   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    0.8455    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    2.3457    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    1.4574    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.2687    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.0342   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -1.6515   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  7 33  1  0
  8 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
M  END


  Mrv1652304202021552D          

 27 30  0  0  0  0            999 V2000
10002.142910001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8648 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1504 9998.5388    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7369 9999.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5619 9999.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4318 9998.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.429310000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7156 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7163 9998.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4308 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.429610001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.715110000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7151 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4296 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0054 9999.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2910 9999.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5764 9999.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5764 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2909 9998.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0054 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.928810000.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.144210000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.1441 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.9287 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.413610000.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183710001.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  6  0  0  0
 11 15  1  0  0  0  0
 15  7  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19  2  1  0  0  0  0
 14 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 15 24  1  0  0  0  0
 24  9  1  6  0  0  0
 12 23  1  0  0  0  0
 23  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0004448

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
QZIGLSSUDXBTLJ-ZBRFXRBCSA-N

> <FORMULA>
C18H24O5S

> <MOLECULAR_WEIGHT>
352.45

> <EXACT_MASS>
352.134445047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67558990029048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
1.5651662921682763

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8036725894714207

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8283239115151505

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
89.89649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004448
     RDKit          3D
17beta-Estradiol 3-sulfate
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.6799   -1.4581    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7639   -0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.5653   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -1.5879   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -0.1808   -0.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5021   -0.1548   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.3078    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -1.1676    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.0890    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    0.2091    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    0.2899   -0.2890 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6031    1.6504   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    0.0290    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.8626   -1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    1.2519    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.1048    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.2555   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.0692    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.6746    0.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    0.6616    0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909    1.2381    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.6601    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -0.4451   -0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9358   -1.5190   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.4181    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -2.5339    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -1.1107    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.2105   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -2.6158   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.1466   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -2.0827    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.2796   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.2913   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -2.0218    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -1.7252   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.2366    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    2.3473   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    3.2084    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    2.4666    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    2.7847   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.2109    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.1523   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    0.8455    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    2.3457    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    1.4574    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.2687    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.0342   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -1.6515   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  7 33  1  0
  8 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0    8670.6678669.359   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8662.6818663.167   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0    8661.3478663.939   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0    8660.5768665.273   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8662.1168665.273   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8660.0068663.163   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0    8669.3358667.029   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8668.0028664.726   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0    8670.6678664.726   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0    8668.0048663.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8669.3378663.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.3358668.579   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.0028667.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.0028666.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8669.3358665.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.6778665.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8665.3438666.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8664.0098665.485   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8664.0098663.945   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8665.3438663.175   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8666.6778663.945   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8672.1348668.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8670.6698667.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8670.6698666.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8672.1348665.793   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8673.0398667.039   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8672.6108669.750   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2    3   19                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7   15                                                            
CONECT    8   14                                                            
CONECT    9   24                                                            
CONECT   10   11   21                                                       
CONECT   11   10   15                                                       
CONECT   12   13   23                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15    8   16                                             
CONECT   15   14   11    7   24                                             
CONECT   16   17   21   14                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20    2                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   10                                                  
CONECT   22   23   26   27                                                  
CONECT   23   22   24   12    1                                             
CONECT   24   23   25   15    9                                             
CONECT   25   24   26                                                       
CONECT   26   22   25                                                       
CONECT   27   22                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0004448
HETATM    1  C1  UNL     1      -2.680  -1.458   1.278  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.667  -0.764  -0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.896  -1.565  -1.041  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.443  -1.588  -0.582  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.084  -0.181  -0.526  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.502  -0.155  -0.135  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.234  -1.308   0.059  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.564  -1.168   0.426  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.115   0.089   0.586  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.433   0.209   0.950  1.00  0.00           O  
HETATM   11  S1  UNL     1       6.611   0.290  -0.289  1.00  0.00           S  
HETATM   12  O2  UNL     1       6.603   1.650  -0.919  1.00  0.00           O  
HETATM   13  O3  UNL     1       7.985   0.029   0.294  1.00  0.00           O  
HETATM   14  O4  UNL     1       6.316  -0.863  -1.452  1.00  0.00           O  
HETATM   15  C10 UNL     1       3.368   1.252   0.388  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.068   1.105   0.029  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.134   2.256  -0.220  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.175   2.069   0.469  1.00  0.00           C  
HETATM   19  C14 UNL     1      -0.693   0.675   0.483  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.111   0.662   0.059  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.091   1.238   1.019  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.423   0.660   0.553  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.072  -0.445  -0.440  1.00  0.00           C  
HETATM   24  O5  UNL     1      -4.936  -1.519  -0.334  1.00  0.00           O  
HETATM   25  H1  UNL     1      -1.738  -1.418   1.821  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.892  -2.534   1.073  1.00  0.00           H  
HETATM   27  H3  UNL     1      -3.516  -1.111   1.929  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.988  -1.210  -2.083  1.00  0.00           H  
HETATM   29  H5  UNL     1      -2.247  -2.616  -0.985  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.155  -2.147  -1.297  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.429  -2.083   0.405  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.076   0.280  -1.527  1.00  0.00           H  
HETATM   33  H9  UNL     1       1.781  -2.291  -0.073  1.00  0.00           H  
HETATM   34  H10 UNL     1       4.197  -2.022   0.595  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.028  -1.725  -1.059  1.00  0.00           H  
HETATM   36  H12 UNL     1       3.781   2.237   0.509  1.00  0.00           H  
HETATM   37  H13 UNL     1       0.946   2.347  -1.316  1.00  0.00           H  
HETATM   38  H14 UNL     1       1.581   3.208   0.129  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.072   2.467   1.519  1.00  0.00           H  
HETATM   40  H16 UNL     1      -0.903   2.785  -0.013  1.00  0.00           H  
HETATM   41  H17 UNL     1      -0.561   0.211   1.476  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.247   1.152  -0.918  1.00  0.00           H  
HETATM   43  H19 UNL     1      -2.891   0.846   2.030  1.00  0.00           H  
HETATM   44  H20 UNL     1      -3.122   2.346   1.028  1.00  0.00           H  
HETATM   45  H21 UNL     1      -5.017   1.457   0.081  1.00  0.00           H  
HETATM   46  H22 UNL     1      -5.021   0.269   1.402  1.00  0.00           H  
HETATM   47  H23 UNL     1      -4.097   0.034  -1.450  1.00  0.00           H  
HETATM   48  H24 UNL     1      -5.485  -1.651  -1.156  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   20   23
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   19   32
CONECT    6    7    7   16
CONECT    7    8   33
CONECT    8    9    9   34
CONECT    9   10   15
CONECT   10   11
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   35
CONECT   15   16   16   36
CONECT   16   17
CONECT   17   18   37   38
CONECT   18   19   39   40
CONECT   19   20   41
CONECT   20   21   42
CONECT   21   22   43   44
CONECT   22   23   45   46
CONECT   23   24   47
CONECT   24   48
END

HMDB0004448
     RDKit          3D
17beta-Estradiol 3-sulfate
 48 51  0  0  0  0  0  0  0  0999 V2000
   -2.6799   -1.4581    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -0.7639   -0.0583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8959   -1.5653   -1.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -1.5879   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838   -0.1808   -0.5260 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5021   -0.1548   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -1.3078    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -1.1676    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1151    0.0890    0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4332    0.2091    0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6114    0.2899   -0.2890 S   0  0  0  0  0  6  0  0  0  0  0  0
    6.6031    1.6504   -0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9845    0.0290    0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156   -0.8626   -1.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3677    1.2519    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    1.1048    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343    2.2555   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    2.0692    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    0.6746    0.4831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1115    0.6616    0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0909    1.2381    1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229    0.6601    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -0.4451   -0.4399 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9358   -1.5190   -0.3345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -1.4181    1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -2.5339    1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -1.1107    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -1.2105   -2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -2.6158   -0.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -2.1466   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288   -2.0827    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.2796   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -2.2913   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -2.0218    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -1.7252   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.2366    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460    2.3473   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    3.2084    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    2.4666    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    2.7847   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.2109    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    1.1523   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911    0.8455    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1223    2.3457    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170    1.4574    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.2687    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    0.0342   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4849   -1.6515   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  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
 20  2  1  0
 23  2  1  0
 19  5  1  0
 16  6  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  7 33  1  0
  8 34  1  0
 14 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 18 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  6
 21 43  1  0
 21 44  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate	ChEBI
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate	ChEBI
Estradiol 3-sulphate	ChEBI
Estradiol-17beta 3-sulfate	ChEBI
Estradiol-3-sulfate	ChEBI
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate	Generator
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid	Generator
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate	Generator
(17b)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid	Generator
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid	Generator
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate	Generator
(17beta)-17-Hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfate	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulfuric acid	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphate	Generator
(17Β)-17-hydroxyestra-1(10),2,4-trien-3-yl hydrogen sulphuric acid	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate	Generator
17b-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid	Generator
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid	Generator
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate	Generator
17beta-Hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfate	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulfuric acid	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphate	Generator
17Β-hydroxyestra-1,3,5(10)-trien-3-yl hydrogen sulphuric acid	Generator
Estradiol 3-sulfate	Generator
Estradiol 3-sulfuric acid	Generator
Estradiol 3-sulphuric acid	Generator
Estradiol-17b 3-sulfate	Generator
Estradiol-17b 3-sulfuric acid	Generator
Estradiol-17b 3-sulphate	Generator
Estradiol-17b 3-sulphuric acid	Generator
Estradiol-17beta 3-sulfuric acid	Generator
Estradiol-17beta 3-sulphate	Generator
Estradiol-17beta 3-sulphuric acid	Generator
Estradiol-17β 3-sulfate	Generator
Estradiol-17β 3-sulfuric acid	Generator
Estradiol-17β 3-sulphate	Generator
Estradiol-17β 3-sulphuric acid	Generator
Estradiol-3-sulfuric acid	Generator
Estradiol-3-sulphate	Generator
Estradiol-3-sulphuric acid	Generator
17b-Estradiol 3-sulfate	Generator
17b-Estradiol 3-sulfuric acid	Generator
17b-Estradiol 3-sulphate	Generator
17b-Estradiol 3-sulphuric acid	Generator
17beta-Estradiol 3-sulfuric acid	Generator
17beta-Estradiol 3-sulphate	Generator
17beta-Estradiol 3-sulphuric acid	Generator
17Β-estradiol 3-sulfate	Generator
17Β-estradiol 3-sulfuric acid	Generator
17Β-estradiol 3-sulphate	Generator
17Β-estradiol 3-sulphuric acid	Generator
17beta-Estradiol sulfate	HMDB
17beta-Estradiol sulphate	HMDB
17Β-estradiol sulfate	HMDB
17Β-estradiol sulphate	HMDB
17beta-Estradiol 3-sulfate	HMDB

Chemical Formula

C₁₈H₂₄O₅S

Average Molecular Weight

352.45

Monoisotopic Molecular Weight

352.134445047

IUPAC Name

[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl]oxidanesulfonic acid

CAS Registry Number

481-96-9

SMILES

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

InChI Identifier

InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

InChI Key

QZIGLSSUDXBTLJ-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
Hydroxysteroid
17-hydroxysteroid
Phenanthrene
Arylsulfate
Tetralin
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:4866 )
17beta-hydroxy steroid (CHEBI:4866 )
sulfates (C08357 )
C18 steroids (estrogens) and derivatives (C08357 )
Sulfates (LMST05020005 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 32966057)

Organ

Liver (HMDB: HMDB0004448)
Kidney (HMDB: HMDB0004448)

Excreta

Biofluid or Excreta

Urine (PMID: 32966057)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0004448)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	178.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.6 mg/L at 27 °C	Not Available
LogP	2.936	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	0.16	ALOGPS
logP	1.57	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.9 m³·mol⁻¹	ChemAxon
Polarizability	37.68 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]-	223.267	30932474
DeepCCS	[M+Na]+	198.062	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.4	32859911
AllCCS	[M-H]-	183.2	32859911
AllCCS	[M+Na-2H]-	183.3	32859911
AllCCS	[M+HCOO]-	183.5	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. Predicted by Afia on May 17, 2022.	6.66 minutes	32390414
Predicted by Siyang on May 30, 2022	14.5404 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.61 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2286.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	347.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	189.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	401.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	593.2 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	636.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1166.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	493.1 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	1572.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	359.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	402.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	299.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	228.7 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	87.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17beta-Estradiol 3-sulfate	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]	4650.1	Standard polar	33892256
17beta-Estradiol 3-sulfate	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]	2803.4	Standard non polar	33892256
17beta-Estradiol 3-sulfate	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OS(O)(=O)=O)C=C3CC[C@@]21[H]	3096.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17beta-Estradiol 3-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]2O[Si](C)(C)C	3178.2	Semi standard non polar	33892256
17beta-Estradiol 3-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]2O	3123.2	Semi standard non polar	33892256
17beta-Estradiol 3-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]2O[Si](C)(C)C	3148.3	Semi standard non polar	33892256
17beta-Estradiol 3-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]2O[Si](C)(C)C	3158.2	Standard non polar	33892256
17beta-Estradiol 3-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]2O[Si](C)(C)C	3727.1	Standard polar	33892256
17beta-Estradiol 3-sulfate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O)=CC=C4[C@H]3CC[C@]12C	3474.7	Semi standard non polar	33892256
17beta-Estradiol 3-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](O)CC[C@@H]12	3362.6	Semi standard non polar	33892256
17beta-Estradiol 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4[C@H]3CC[C@]12C	3673.0	Semi standard non polar	33892256
17beta-Estradiol 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4[C@H]3CC[C@]12C	3705.4	Standard non polar	33892256
17beta-Estradiol 3-sulfate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C4[C@H]3CC[C@]12C	3880.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17beta-Estradiol 3-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 - 17beta-Estradiol 3-sulfate 10V, Positive-QTOF	splash10-0f79-0019000000-ca9cb18127c021c08b1b	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 20V, Positive-QTOF	splash10-052r-0297000000-01f46b2a5b35f2cc509d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 40V, Positive-QTOF	splash10-002u-3961000000-490f7ea3a427ec2aeee8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 10V, Negative-QTOF	splash10-0udi-0009000000-0b04c74e16882ade2cae	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 20V, Negative-QTOF	splash10-0uk9-0093000000-0df31e427e4f5bdca884	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 40V, Negative-QTOF	splash10-0knc-4090000000-1547f1a5a0346810c829	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 10V, Negative-QTOF	splash10-0udi-0009000000-94abf727a93858289286	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 20V, Negative-QTOF	splash10-0udi-1009000000-0d419d0dc3e14754ecc2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 40V, Negative-QTOF	splash10-0002-9015000000-33c33a97f8108eb6169f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 10V, Positive-QTOF	splash10-0udi-0009000000-f5481d1faa140b88ef32	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 20V, Positive-QTOF	splash10-0zfr-0269000000-d5fe5f3755fc2f0a06a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol 3-sulfate 40V, Positive-QTOF	splash10-002b-1930000000-99a045d39fd4ca0d3b5e	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
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	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

FDB112363

KNApSAcK ID

Not Available

Chemspider ID

59790

KEGG Compound ID

C08357

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66416

PDB ID

Not Available

ChEBI ID

4866

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

Not Available

Showing metabocard for 17beta-Estradiol 3-sulfate (HMDB0004448)

MOL for HMDB0004448 (17beta-Estradiol 3-sulfate)

3D MOL for HMDB0004448 (17beta-Estradiol 3-sulfate)

3D SDF for HMDB0004448 (17beta-Estradiol 3-sulfate)

3D-SDF for HMDB0004448 (17beta-Estradiol 3-sulfate)

PDB for HMDB0004448 (17beta-Estradiol 3-sulfate)

3D PDB for HMDB0004448 (17beta-Estradiol 3-sulfate)

SMILES for HMDB0004448 (17beta-Estradiol 3-sulfate)

INCHI for HMDB0004448 (17beta-Estradiol 3-sulfate)

Structure for HMDB0004448 (17beta-Estradiol 3-sulfate)

3D Structure for HMDB0004448 (17beta-Estradiol 3-sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra