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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:04:09 UTC

Update Date

2021-09-14 15:19:03 UTC

HMDB ID

HMDB0012622

Secondary Accession Numbers

HMDB12622

Metabolite Identification

Common Name

2-Hydroxyestrone sulfate

Description

2-Hydroxyestrone sulfate is a sulfate derivative of Estrone. Estrone (also oestrone) is an estrogenic hormone secreted by the ovary. Its molecular formula is C18H22O2. estrone has a melting point of 254.5 degrees Celsius. estrone is one of the three estrogens, which also include estriol and estradiol. estrone is the least prevalent of the three hormones, estradiol being prevalent almost always in a female body, estriol being prevalent primarily during pregnancy. estrone sulfate is relevant to health and disease due to its conversion to estrone sulfate, a long-lived derivative of estrone. estrone sulfate acts as a pool of estrone which can be converted as needed to the more active estradiol.

Structure

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


  Mrv1652305171804302D          

 25 28  0  0  0  0            999 V2000
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -3.0018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -3.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20  2  1  0  0  0  0
 23  2  1  0  0  0  0
 10  5  1  0  0  0  0
 19  9  1  0  0  0  0
 25 16  1  0  0  0  0
M  END

HMDB0012622
     RDKit          3D
2-Hydroxyestrone sulfate
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2280   -0.9124    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -0.3318   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.4528   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -0.9148   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.2840   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.1338   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -0.7920   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.2314   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -1.8966   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -1.0104    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -1.4188    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.3457    0.3625 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1680   -0.9662   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141   -0.2090    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.1599   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.3571    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.0851    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7922    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.4088    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.9141    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.8242    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    2.0629   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.6286   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.2246   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -0.3549   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -0.0919    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.6075   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -1.5035    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -2.0313    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1698   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.7241   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.7956   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.0283   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.9827   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -2.0796   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    1.4354    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -0.1729    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.8904    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    0.4543    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.9251    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.6673    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    2.0079    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    0.7497    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    2.8057   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    2.5796    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.6825   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.2108   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  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  2  0
 21  2  1  0
 24  2  1  0
 20  5  1  0
 17  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END


  Mrv1652305171804302D          

 25 28  0  0  0  0            999 V2000
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -3.0018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571   -3.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -2.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -3.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 14 19  2  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20  2  1  0  0  0  0
 23  2  1  0  0  0  0
 10  5  1  0  0  0  0
 19  9  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012622

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=C(O)C(OS(O)(=O)=O)=C4)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)

> <INCHI_KEY>
DTMWSKSAMRZGQH-UHFFFAOYSA-N

> <FORMULA>
C18H22O6S

> <MOLECULAR_WEIGHT>
366.43

> <EXACT_MASS>
366.113709602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.72136218914128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
4.180150366000001

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.547445172363899

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9028893074543571

> <JCHEM_PKA_STRONGEST_BASIC>
-4.376507922696352

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
91.0551

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012622
     RDKit          3D
2-Hydroxyestrone sulfate
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2280   -0.9124    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -0.3318   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.4528   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -0.9148   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.2840   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.1338   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -0.7920   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.2314   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -1.8966   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -1.0104    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -1.4188    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.3457    0.3625 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1680   -0.9662   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141   -0.2090    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.1599   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.3571    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.0851    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7922    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.4088    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.9141    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.8242    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    2.0629   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.6286   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.2246   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -0.3549   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -0.0919    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.6075   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -1.5035    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -2.0313    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1698   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.7241   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.7956   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.0283   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.9827   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -2.0796   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    1.4354    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -0.1729    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.8904    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    0.4543    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.9251    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.6673    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    2.0079    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    0.7497    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    2.8057   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    2.5796    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.6825   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.2108   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  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  2  0
 21  2  1  0
 24  2  1  0
 20  5  1  0
 17  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   16  S   UNK     0       6.490  -5.603   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       7.013  -7.052   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.938  -5.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.613  -1.363   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.042  -6.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11    5                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   25                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14    9                                                       
CONECT   20    6   21    2                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24    2                                                  
CONECT   24   23                                                            
CONECT   25   16                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0012622
HETATM    1  C1  UNL     1      -4.228  -0.912   0.512  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.003  -0.332  -0.195  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.053  -1.453  -0.418  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.858  -0.915  -1.141  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.220   0.284  -0.535  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.177  -0.134  -0.130  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.922  -0.792  -1.094  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.206  -1.231  -0.864  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.943  -1.897  -1.855  1.00  0.00           O  
HETATM   10  C9  UNL     1       3.775  -1.010   0.369  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.046  -1.419   0.668  1.00  0.00           O  
HETATM   12  S1  UNL     1       6.336  -0.346   0.363  1.00  0.00           S  
HETATM   13  O3  UNL     1       7.168  -0.966  -0.725  1.00  0.00           O  
HETATM   14  O4  UNL     1       7.114  -0.209   1.648  1.00  0.00           O  
HETATM   15  O5  UNL     1       5.769   1.160  -0.133  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.029  -0.357   1.318  1.00  0.00           C  
HETATM   17  C11 UNL     1       1.731   0.085   1.080  1.00  0.00           C  
HETATM   18  C12 UNL     1       0.964   0.792   2.132  1.00  0.00           C  
HETATM   19  C13 UNL     1      -0.477   0.409   1.953  1.00  0.00           C  
HETATM   20  C14 UNL     1      -0.957   0.914   0.584  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.432   0.824   0.556  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.068   2.063  -0.042  1.00  0.00           C  
HETATM   23  C17 UNL     1      -3.850   1.629  -1.240  1.00  0.00           C  
HETATM   24  C18 UNL     1      -3.437   0.225  -1.497  1.00  0.00           C  
HETATM   25  O6  UNL     1      -3.449  -0.355  -2.552  1.00  0.00           O  
HETATM   26  H1  UNL     1      -4.927  -0.092   0.763  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.733  -1.607  -0.205  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.969  -1.504   1.390  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.811  -2.031   0.492  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.556  -2.170  -1.133  1.00  0.00           H  
HETATM   31  H6  UNL     1      -1.174  -0.724  -2.210  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.152  -1.796  -1.238  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.061   1.028  -1.345  1.00  0.00           H  
HETATM   34  H9  UNL     1       1.497  -0.983  -2.092  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.578  -2.080  -2.759  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.088   1.435   0.542  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.471  -0.173   2.310  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.107   1.890   2.031  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.313   0.454   3.120  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.114   0.925   2.704  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.597  -0.667   2.045  1.00  0.00           H  
HETATM   42  H17 UNL     1      -0.694   2.008   0.599  1.00  0.00           H  
HETATM   43  H18 UNL     1      -2.846   0.750   1.606  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.304   2.806  -0.350  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.749   2.580   0.650  1.00  0.00           H  
HETATM   46  H21 UNL     1      -4.941   1.683  -1.060  1.00  0.00           H  
HETATM   47  H22 UNL     1      -3.576   2.211  -2.144  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   21   24
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6   20   33
CONECT    6    7    7   17
CONECT    7    8   34
CONECT    8    9   10   10
CONECT    9   35
CONECT   10   11   16
CONECT   11   12
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   36
CONECT   16   17   17   37
CONECT   17   18
CONECT   18   19   38   39
CONECT   19   20   40   41
CONECT   20   21   42
CONECT   21   22   43
CONECT   22   23   44   45
CONECT   23   24   46   47
CONECT   24   25   25
END

HMDB0012622
     RDKit          3D
2-Hydroxyestrone sulfate
 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2280   -0.9124    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -0.3318   -0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -1.4528   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -0.9148   -1.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.2840   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770   -0.1338   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -0.7920   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -1.2314   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9432   -1.8966   -1.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -1.0104    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456   -1.4188    0.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3360   -0.3457    0.3625 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.1680   -0.9662   -0.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1141   -0.2090    1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    1.1599   -0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -0.3571    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    0.0851    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9640    0.7922    2.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.4088    1.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    0.9141    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4317    0.8242    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    2.0629   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8498    1.6286   -1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.2246   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489   -0.3549   -2.5520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -0.0919    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.6075   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9687   -1.5035    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113   -2.0313    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.1698   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1741   -0.7241   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1518   -1.7956   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.0283   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971   -0.9827   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -2.0796   -2.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    1.4354    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -0.1729    2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.8904    2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    0.4543    3.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    0.9251    2.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -0.6673    2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    2.0079    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    0.7497    1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    2.8057   -0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    2.5796    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    1.6825   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    2.2108   -2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 10 16  1  0
 16 17  2  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  2  0
 21  2  1  0
 24  2  1  0
 20  5  1  0
 17  6  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 15 36  1  0
 16 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxyestrone sulfuric acid	Generator
2-Hydroxyestrone sulphate	Generator
2-Hydroxyestrone sulphuric acid	Generator
1,3,5(10)-Triene-2,3-diol-17-one 3-sulfate	HMDB
1,3,5(10)-Triene-2,3-diol-17-one 3-sulphate	HMDB
2,3-Dihydroxyestra-1,3,5(10)-trien-17-one 3-sulfate	HMDB
2,3-Dihydroxyestra-1,3,5(10)-trien-17-one 3-sulphate	HMDB
2HEn-3S	HMDB
Catecholestrogen sulfate	HMDB
Catecholestrogen sulphate	HMDB
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl}oxidanesulfonate	HMDB
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl}oxidanesulphonate	HMDB
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl}oxidanesulphonic acid	HMDB
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl}oxidanesulfonate	HMDB
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl}oxidanesulphonate	HMDB
{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl}oxidanesulphonic acid	HMDB

Chemical Formula

C₁₈H₂₂O₆S

Average Molecular Weight

366.43

Monoisotopic Molecular Weight

366.113709602

IUPAC Name

{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

Traditional Name

{4-hydroxy-15-methyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-5-yl}oxidanesulfonic acid

CAS Registry Number

1240-04-6

SMILES

CC12CCC3C(CCC4=C3C=C(O)C(OS(O)(=O)=O)=C4)C1CCC2=O

InChI Identifier

InChI=1S/C18H22O6S/c1-18-7-6-11-12(14(18)4-5-17(18)20)3-2-10-8-16(24-25(21,22)23)15(19)9-13(10)11/h8-9,11-12,14,19H,2-7H2,1H3,(H,21,22,23)

InChI Key

DTMWSKSAMRZGQH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Estrane-skeleton
2-hydroxysteroid
Hydroxysteroid
17-oxosteroid
Oxosteroid
Phenanthrene
Arylsulfate
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ketone
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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: HMDB0012622)

Organ

Liver (HMDB: HMDB0012622)
Kidney (HMDB: HMDB0012622)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0012622)

Cellular substructure

Source

Endogenous

Endogenous (HMDB: HMDB0012622)

Process

Not Available

Role

Not Available

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	0.042 g/L	ALOGPS
logP	0.27	ALOGPS
logP	4.18	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.06 m³·mol⁻¹	ChemAxon
Polarizability	37.72 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]-	218.226	30932474
DeepCCS	[M+Na]+	194.517	30932474
AllCCS	[M+H]+	185.2	32859911
AllCCS	[M+H-H2O]+	182.5	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.4	32859911
AllCCS	[M-H]-	184.9	32859911
AllCCS	[M+Na-2H]-	184.9	32859911
AllCCS	[M+HCOO]-	185.0	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.	6.33 minutes	32390414
Predicted by Siyang on May 30, 2022	14.9512 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2309.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	353.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	190.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	185.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	643.1 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	763.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	77.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1264.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	492.9 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	1594.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	423.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	288.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	201.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	100.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyestrone sulfate	CC12CCC3C(CCC4=C3C=C(O)C(OS(O)(=O)=O)=C4)C1CCC2=O	4427.6	Standard polar	33892256
2-Hydroxyestrone sulfate	CC12CCC3C(CCC4=C3C=C(O)C(OS(O)(=O)=O)=C4)C1CCC2=O	2832.3	Standard non polar	33892256
2-Hydroxyestrone sulfate	CC12CCC3C(CCC4=C3C=C(O)C(OS(O)(=O)=O)=C4)C1CCC2=O	3291.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxyestrone sulfate,1TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CCC2=O	3317.9	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,1TMS,isomer #2	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CCC2=O	3299.3	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,1TMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C	3230.1	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CCC2=O	3341.0	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CCC2=O	3332.2	Standard non polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CCC2=O	3937.1	Standard polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C	3230.5	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C	3168.7	Standard non polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C	3890.9	Standard polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	3225.4	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	3224.1	Standard non polar	33892256
2-Hydroxyestrone sulfate,2TMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	3915.6	Standard polar	33892256
2-Hydroxyestrone sulfate,3TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	3244.4	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,3TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	3350.6	Standard non polar	33892256
2-Hydroxyestrone sulfate,3TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C	3808.6	Standard polar	33892256
2-Hydroxyestrone sulfate,1TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CCC2=O	3585.3	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,1TBDMS,isomer #2	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=O	3532.4	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,1TBDMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3499.9	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=O	3803.4	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=O	3900.2	Standard non polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2=O	4091.1	Standard polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3712.7	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3682.2	Standard non polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	4077.9	Standard polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3687.6	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3752.8	Standard non polar	33892256
2-Hydroxyestrone sulfate,2TBDMS,isomer #3	CC12CCC3C4=CC(O)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	4070.4	Standard polar	33892256
2-Hydroxyestrone sulfate,3TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3878.0	Semi standard non polar	33892256
2-Hydroxyestrone sulfate,3TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	4126.3	Standard non polar	33892256
2-Hydroxyestrone sulfate,3TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	4009.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxyestrone 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 - 2-Hydroxyestrone sulfate 10V, Positive-QTOF	splash10-014i-0019000000-502ef23ca1af4c129c95	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 20V, Positive-QTOF	splash10-014s-1369000000-3d0567be3e828fd1435b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 40V, Positive-QTOF	splash10-0umm-3396000000-6870ba253a121813102d	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 10V, Negative-QTOF	splash10-014i-0009000000-0cec9790eaa0e659a484	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 20V, Negative-QTOF	splash10-00kr-0093000000-acfc5095321f966c1f43	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 40V, Negative-QTOF	splash10-05o9-5090000000-64e770a5900ee5227323	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 10V, Negative-QTOF	splash10-014i-0009000000-f9549c8f91b5c3bae9e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 20V, Negative-QTOF	splash10-014j-2009000000-8994753ce191ba676aa7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 40V, Negative-QTOF	splash10-01ot-7093000000-95ce709641b15796d0a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 10V, Positive-QTOF	splash10-014i-0019000000-39f2458cfa21660c2105	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 20V, Positive-QTOF	splash10-014i-1093000000-7707105d2fc84e4eebfb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxyestrone sulfate 40V, Positive-QTOF	splash10-06r2-4795000000-845c908a83df4bc73f98	2021-09-25	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

FDB029153

KNApSAcK ID

Not Available

Chemspider ID

11467601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22569148

PDB ID

Not Available

ChEBI ID

175686

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

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Hydroxyestrone sulfate (HMDB0012622)

MOL for HMDB0012622 (2-Hydroxyestrone sulfate)

3D MOL for HMDB0012622 (2-Hydroxyestrone sulfate)

3D SDF for HMDB0012622 (2-Hydroxyestrone sulfate)

3D-SDF for HMDB0012622 (2-Hydroxyestrone sulfate)

PDB for HMDB0012622 (2-Hydroxyestrone sulfate)

3D PDB for HMDB0012622 (2-Hydroxyestrone sulfate)

SMILES for HMDB0012622 (2-Hydroxyestrone sulfate)

INCHI for HMDB0012622 (2-Hydroxyestrone sulfate)

Structure for HMDB0012622 (2-Hydroxyestrone sulfate)

3D Structure for HMDB0012622 (2-Hydroxyestrone sulfate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra