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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:58:29 UTC

Update Date

2022-03-07 03:17:59 UTC

HMDB ID

HMDB0062741

Secondary Accession Numbers

HMDB62741

Metabolite Identification

Common Name

7alpha-hydroxyestradiol

Description

7alpha-hydroxyestradiol, also known as 7α-hydroxy-17β-estradiol or NSC 89844, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. 7alpha-hydroxyestradiol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv1652303231706582D          

 26 29  0  0  1  0            999 V2000
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5458   -0.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END

HMDB0062741
     RDKit          3D
7alpha-hydroxyestradiol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.0093   -0.0469   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.4347   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6876    1.8124    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    1.8729   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.7810    0.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9127    0.7084   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.7939   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    1.7224   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    0.5427   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    0.4731   -2.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.5451   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.4710   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -1.6779    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.5281    1.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9117   -1.1817    2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.5861    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4226   -0.4226    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2727   -1.6189    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -0.9548    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    0.2105    0.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3739   -0.2072   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.2899   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1487   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    0.4376   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    2.2023    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    2.5112   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    2.8445    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.0017   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.9953    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.7309   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.5791   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    0.6967   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.4783   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -2.4855   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -2.0569    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -2.5252    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -1.0969    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.9799   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.1144    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.2030    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.2470    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -0.5527    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.6364    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.1035    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.2081   -0.9013 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 16  5  1  0
 12  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
M  END


  Mrv1652303231706582D          

 26 29  0  0  1  0            999 V2000
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5458   -0.0433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062741

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16+,17-,18+/m1/s1

> <INCHI_KEY>
CQPNIWHVQNCXHA-HTPGKPQGSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.93507688752728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9R,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,9,14-triol

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.4367365313333336

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.822743856598791

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269073027041859

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8840226829141974

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.4972

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,9,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062741
     RDKit          3D
7alpha-hydroxyestradiol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.0093   -0.0469   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.4347   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6876    1.8124    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    1.8729   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.7810    0.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9127    0.7084   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.7939   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    1.7224   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    0.5427   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    0.4731   -2.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.5451   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.4710   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -1.6779    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.5281    1.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9117   -1.1817    2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.5861    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4226   -0.4226    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2727   -1.6189    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -0.9548    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    0.2105    0.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3739   -0.2072   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.2899   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1487   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    0.4376   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    2.2023    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    2.5112   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    2.8445    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.0017   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.9953    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.7309   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.5791   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    0.6967   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.4783   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -2.4855   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -2.0569    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -2.5252    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -1.0969    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.9799   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.1144    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.2030    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.2470    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -0.5527    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.6364    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.1035    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.2081   -0.9013 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 16  5  1  0
 12  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       8.313  -1.800   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      10.352  -0.081   0.000  0.00  0.00           H+0
HETATM   12  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      11.291  -5.332   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   25                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   25                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   21                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20    8   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2    6   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0062741
HETATM    1  C1  UNL     1      -2.009  -0.047  -1.574  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.222   0.435  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.688   1.812   0.010  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.223   1.873  -0.251  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.591   0.781   0.325  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.913   0.708  -0.331  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.465   1.794  -0.971  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.704   1.722  -1.584  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.415   0.543  -1.561  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.674   0.473  -2.185  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.869  -0.545  -0.923  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.615  -0.471  -0.303  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.105  -1.678   0.355  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.811  -1.528   1.071  1.00  0.00           C  
HETATM   15  O2  UNL     1       0.912  -1.182   2.394  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.074  -0.586   0.270  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.423  -0.423   0.836  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.273  -1.619   0.961  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.621  -0.955   1.261  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.609   0.210   0.294  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.374  -0.207  -0.818  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.908   0.290  -2.159  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.002  -1.149  -1.661  1.00  0.00           H  
HETATM   24  H3  UNL     1      -1.146   0.438  -2.042  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.950   2.202   1.025  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.193   2.511  -0.705  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.149   2.845   0.192  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.031   2.002  -1.356  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.776   0.995   1.416  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.938   2.731  -1.009  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.120   2.579  -2.079  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.505   0.697  -1.650  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.412  -1.478  -0.895  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.004  -2.486  -0.421  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.906  -2.057   1.044  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.284  -2.525   1.036  1.00  0.00           H  
HETATM   37  H16 UNL     1       1.864  -1.097   2.662  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.077  -0.980  -0.771  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.365   0.114   1.797  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.365  -2.203   0.047  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.017  -2.247   1.842  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.559  -0.553   2.314  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.461  -1.636   1.119  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.126   1.103   0.689  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.316  -1.208  -0.901  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   17   20
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   16   29
CONECT    6    7    7   12
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   11
CONECT   10   32
CONECT   11   12   12   33
CONECT   12   13
CONECT   13   14   34   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   18   39
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   44
CONECT   21   45
END

HMDB0062741
     RDKit          3D
7alpha-hydroxyestradiol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.0093   -0.0469   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216    0.4347   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6876    1.8124    0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    1.8729   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.7810    0.3249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9127    0.7084   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.7939   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    1.7224   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4151    0.5427   -1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    0.4731   -2.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.5451   -0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.4710   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -1.6779    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -1.5281    1.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9117   -1.1817    2.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -0.5861    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4226   -0.4226    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2727   -1.6189    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -0.9548    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    0.2105    0.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3739   -0.2072   -0.8182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    0.2899   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1487   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    0.4376   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    2.2023    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    2.5112   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    2.8445    0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0315    2.0017   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758    0.9953    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9381    2.7309   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.5791   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5054    0.6967   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -1.4783   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -2.4855   -0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -2.0569    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -2.5252    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643   -1.0969    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.9799   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654    0.1144    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.2030    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.2470    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -0.5527    2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612   -1.6364    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1262    1.1035    0.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -1.2081   -0.9013 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 16  5  1  0
 12  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  1
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  1
 15 37  1  0
 16 38  1  6
 17 39  1  1
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  1
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(7alpha,17beta)-Estra-1(10),2,4-triene-3,7,17-triol	ChEBI
(7alpha,17beta)-Estra-1,3,5(10)-trien-3,7,17-triol	ChEBI
7alpha-Hydroxy-17beta-estradiol	ChEBI
7alpha-Hydroxy-beta-estradiol	ChEBI
7alpha-Hydroxyestradiol-17beta	ChEBI
Estra-1,3,5(10)-triene-3,7,17-triol	ChEBI
Estra-1,3,5(10)-triene-3,7alpha,17beta-triol	ChEBI
NSC 89844	ChEBI
(7a,17b)-Estra-1(10),2,4-triene-3,7,17-triol	Generator
(7Α,17β)-estra-1(10),2,4-triene-3,7,17-triol	Generator
(7a,17b)-Estra-1,3,5(10)-trien-3,7,17-triol	Generator
(7Α,17β)-estra-1,3,5(10)-trien-3,7,17-triol	Generator
7a-Hydroxy-17b-estradiol	Generator
7Α-hydroxy-17β-estradiol	Generator
7a-Hydroxy-b-estradiol	Generator
7Α-hydroxy-β-estradiol	Generator
7a-Hydroxyestradiol-17b	Generator
7Α-hydroxyestradiol-17β	Generator
Estra-1,3,5(10)-triene-3,7a,17b-triol	Generator
Estra-1,3,5(10)-triene-3,7α,17β-triol	Generator
7a-Hydroxyestradiol	Generator
7Α-hydroxyestradiol	Generator

Chemical Formula

C₁₈H₂₄O₃

Average Molecular Weight

288.387

Monoisotopic Molecular Weight

288.172544633

IUPAC Name

(1S,9R,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,9,14-triol

Traditional Name

(1S,9R,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,9,14-triol

CAS Registry Number

3398-11-6

SMILES

[H][C@]1(O)CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C

InChI Identifier

InChI=1S/C18H24O3/c1-18-7-6-13-12-3-2-11(19)8-10(12)9-15(20)17(13)14(18)4-5-16(18)21/h2-3,8,13-17,19-21H,4-7,9H2,1H3/t13-,14+,15-,16+,17-,18+/m1/s1

InChI Key

CQPNIWHVQNCXHA-HTPGKPQGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-hydroxysteroid
Hydroxysteroid
17-hydroxysteroid
7-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

organic molecular entity (CHEBI:87598 )
7alpha-hydroxy steroid (CHEBI:87598 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.12 g/l	ALOGPS
LogP	2.29	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.29	ALOGPS
logP	2.44	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	81.5 m³·mol⁻¹	ChemAxon
Polarizability	32.94 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]+	169.251	31661259
DarkChem	[M-H]-	166.268	31661259
DeepCCS	[M-2H]-	195.863	30932474
DeepCCS	[M+Na]+	170.47	30932474
AllCCS	[M+H]+	171.2	32859911
AllCCS	[M+H-H2O]+	168.1	32859911
AllCCS	[M+NH4]+	174.2	32859911
AllCCS	[M+Na]+	175.0	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	175.7	32859911
AllCCS	[M+HCOO]-	175.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7alpha-hydroxyestradiol	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C	3942.6	Standard polar	33892256
7alpha-hydroxyestradiol	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C	2886.9	Standard non polar	33892256
7alpha-hydroxyestradiol	[H][C@]1(O)CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(O)=CC=C4[C@@]3([H])CC[C@]12C	2996.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7alpha-hydroxyestradiol,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C[C@@H](O)[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2776.4	Semi standard non polar	33892256
7alpha-hydroxyestradiol,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H]1CC[C@@H]2O	2682.9	Semi standard non polar	33892256
7alpha-hydroxyestradiol,1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](O)[C@H]3[C@@H]1CC[C@@H]2O	2740.4	Semi standard non polar	33892256
7alpha-hydroxyestradiol,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](O)[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2814.0	Semi standard non polar	33892256
7alpha-hydroxyestradiol,2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2675.5	Semi standard non polar	33892256
7alpha-hydroxyestradiol,2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H]1CC[C@@H]2O	2753.0	Semi standard non polar	33892256
7alpha-hydroxyestradiol,3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2790.9	Semi standard non polar	33892256
7alpha-hydroxyestradiol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)C1=CC=C(O)C=C1C[C@H]3O	3050.4	Semi standard non polar	33892256
7alpha-hydroxyestradiol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1CC2=CC(O)=CC=C2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21	2938.5	Semi standard non polar	33892256
7alpha-hydroxyestradiol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3036.0	Semi standard non polar	33892256
7alpha-hydroxyestradiol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C[C@@H](O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3341.0	Semi standard non polar	33892256
7alpha-hydroxyestradiol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)C1=CC=C(O)C=C1C[C@H]3O[Si](C)(C)C(C)(C)C	3153.5	Semi standard non polar	33892256
7alpha-hydroxyestradiol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3239.0	Semi standard non polar	33892256
7alpha-hydroxyestradiol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3498.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-hydroxyestradiol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fu-3290000000-6a266ad3b7e6d50474d6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-hydroxyestradiol GC-MS (3 TMS) - 70eV, Positive	splash10-002u-2102900000-6469f3ae2e9e9720e86a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7alpha-hydroxyestradiol 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 - 7alpha-hydroxyestradiol 10V, Positive-QTOF	splash10-00dr-0090000000-6636925bc07dfcf07158	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 20V, Positive-QTOF	splash10-0fk9-0190000000-9f9298fc0c9ab852d280	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 40V, Positive-QTOF	splash10-002o-7290000000-f9dbd320f2e539448b12	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 10V, Negative-QTOF	splash10-000i-0090000000-d8f0d6698923c04ac021	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 20V, Negative-QTOF	splash10-00kr-0090000000-32f736e58b941592bd77	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 40V, Negative-QTOF	splash10-052f-0090000000-f9f344a5076e64fd685e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 10V, Negative-QTOF	splash10-000i-0090000000-843a74fabb1d0eb512a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 20V, Negative-QTOF	splash10-000i-0090000000-fcd9cd71ca6efbd88c01	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 40V, Negative-QTOF	splash10-000i-0190000000-ead13e64bcc60fe221e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 10V, Positive-QTOF	splash10-000i-0090000000-821aadfd3ec36218b972	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 20V, Positive-QTOF	splash10-0079-0390000000-e797b64add8fdb9d8374	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7alpha-hydroxyestradiol 40V, Positive-QTOF	splash10-0006-6920000000-17fc5e97f26dccb2609b	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

87598

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 7alpha-hydroxyestradiol (HMDB0062741)

MOL for HMDB0062741 (7alpha-hydroxyestradiol)

3D MOL for HMDB0062741 (7alpha-hydroxyestradiol)

3D SDF for HMDB0062741 (7alpha-hydroxyestradiol)

3D-SDF for HMDB0062741 (7alpha-hydroxyestradiol)

PDB for HMDB0062741 (7alpha-hydroxyestradiol)

3D PDB for HMDB0062741 (7alpha-hydroxyestradiol)

SMILES for HMDB0062741 (7alpha-hydroxyestradiol)

INCHI for HMDB0062741 (7alpha-hydroxyestradiol)

Structure for HMDB0062741 (7alpha-hydroxyestradiol)

3D Structure for HMDB0062741 (7alpha-hydroxyestradiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra