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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 17:03:26 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005896

Secondary Accession Numbers

HMDB05896

Metabolite Identification

Common Name

4-Hydroxyestradiol

Description

4-Hydroxyestradiol, also known as 3,4,17beta-estriol or 4OHE2, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 4-hydroxyestradiol is considered to be a steroid. Based on a literature review a significant number of articles have been published on 4-Hydroxyestradiol.

Structure

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

HMDB0005896
     RDKit          3D
4-Hydroxyestradiol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.5345   -1.2843    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -0.3108   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7836   -0.9387   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -1.4357   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -0.3076   -0.8810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8946   -0.6179   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -1.7468   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.9371   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.0296   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -1.2715   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    0.1325    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.9914    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.3201   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    1.5217    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.0228    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.1827    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3826    0.8197    0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1490    1.5783    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    1.7565    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.4758   -0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7494   -0.1679   -0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.5431    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.9335    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -2.2414    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -1.7907   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.1439   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -2.2913   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -1.7363   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.5136   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -2.4623   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.8335   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.6081    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.8436    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    2.0869    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.1665   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.4342    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.8809    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.7560    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.4203   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    2.5824    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.0945    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    2.5801   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    1.9102    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.7093   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.3642    0.5398 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
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 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
 13  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  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  6
 21 45  1  0
M  END


  Mrv1652309152018272D          

 24 27  0  0  0  0            999 V2000
10001.078110001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8009 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.364510000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6525 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6531 9998.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3676 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.365610001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651110000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6511 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3656 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.864810000.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.080210000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0801 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8648 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.349610000.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.119710001.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2286 9997.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9410 9999.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2266 9999.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5120 9999.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5120 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2265 9998.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9410 9998.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10  4  1  6  0  0  0
  7 11  1  0  0  0  0
 11  3  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 11 14  1  0  0  0  0
 14  5  1  6  0  0  0
  8 13  1  0  0  0  0
 13  1  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22  2  1  0  0  0  0
 23 18  1  0  0  0  0
 10 19  1  0  0  0  0
 24  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005896

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

> <INCHI_KEY>
QOZFCKXEVSGWGS-ZHIYBZGJSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.03951296012614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4419360066666673

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.06995478798677

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694773077190685

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974157009808

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.88559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005896
     RDKit          3D
4-Hydroxyestradiol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.5345   -1.2843    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -0.3108   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7836   -0.9387   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -1.4357   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -0.3076   -0.8810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8946   -0.6179   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -1.7468   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.9371   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.0296   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -1.2715   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    0.1325    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.9914    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.3201   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    1.5217    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.0228    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.1827    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3826    0.8197    0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1490    1.5783    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    1.7565    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.4758   -0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7494   -0.1679   -0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.5431    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.9335    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -2.2414    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -1.7907   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.1439   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -2.2913   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -1.7363   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.5136   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -2.4623   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.8335   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.6081    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.8436    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    2.0869    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.1665   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.4342    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.8809    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.7560    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.4203   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    2.5824    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.0945    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    2.5801   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    1.9102    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.7093   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.3642    0.5398 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
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 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
 13  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  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  6
 21 45  1  0
M  END

HEADER    PROTEIN                                 15-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.6798669.359   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8660.6958663.167   0.000  0.00  0.00           O+0
HETATM    3  H   UNK     0    8667.3478667.029   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0    8666.0188664.726   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8668.6798664.726   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8666.0198663.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8667.3538663.945   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8667.3498668.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8666.0158667.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8666.0158666.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8667.3498665.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8670.1488668.285   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.6838667.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8668.6838666.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.1488665.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.0538667.039   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8670.6238669.750   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    8663.3608661.635   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0    8664.6908665.485   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8663.3568666.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8662.0228665.485   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8662.0228663.945   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8663.3568663.175   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8664.6908663.945   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   22                                                            
CONECT    3   11                                                            
CONECT    4   10                                                            
CONECT    5   14                                                            
CONECT    6    7   24                                                       
CONECT    7    6   11                                                       
CONECT    8    9   13                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11    4   19                                             
CONECT   11   10    7    3   14                                             
CONECT   12   13   16   17                                                  
CONECT   13   12   14    8    1                                             
CONECT   14   13   15   11    5                                             
CONECT   15   14   16                                                       
CONECT   16   12   15                                                       
CONECT   17   12                                                            
CONECT   18   23                                                            
CONECT   19   20   24   10                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23    2                                                  
CONECT   23   22   24   18                                                  
CONECT   24   23   19    6                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0005896
HETATM    1  C1  UNL     1      -2.534  -1.284   0.760  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.357  -0.311  -0.355  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.784  -0.939  -1.608  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.386  -1.436  -1.364  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.482  -0.308  -0.881  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.895  -0.618  -0.783  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.467  -1.747  -1.293  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.812  -1.937  -1.147  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.623  -1.030  -0.501  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.984  -1.272  -0.380  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.048   0.132   0.027  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.920   0.991   0.658  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.699   0.320  -0.121  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.020   1.522   0.414  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.808   1.023   1.218  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.115   0.183   0.428  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.383   0.820   0.011  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.149   1.578   1.003  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.462   1.756   0.241  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.600   0.476  -0.590  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.749  -0.168  -0.125  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.632  -1.543   0.818  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.252  -0.933   1.748  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.037  -2.241   0.481  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.427  -1.791  -1.942  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.748  -0.144  -2.381  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.350  -2.291  -0.681  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.020  -1.736  -2.373  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.372   0.514  -1.651  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.838  -2.462  -1.801  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.246  -2.833  -1.556  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.577  -0.608   0.093  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.577   1.844   1.056  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.617   2.087   1.142  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.596   2.166  -0.380  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.242   0.434   2.053  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.284   1.881   1.690  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.360  -0.756   1.006  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.279   1.420  -0.919  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.697   2.582   1.137  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.310   1.094   1.961  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.293   2.580  -0.471  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.308   1.910   0.913  1.00  0.00           H  
HETATM   44  H23 UNL     1      -3.664   0.709  -1.673  1.00  0.00           H  
HETATM   45  H24 UNL     1      -5.248   0.364   0.540  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   13
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   11
CONECT   10   32
CONECT   11   12   13   13
CONECT   12   33
CONECT   13   14
CONECT   14   15   34   35
CONECT   15   16   36   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

HMDB0005896
     RDKit          3D
4-Hydroxyestradiol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.5345   -1.2843    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -0.3108   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7836   -0.9387   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -1.4357   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816   -0.3076   -0.8810 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8946   -0.6179   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -1.7468   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -1.9371   -1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6228   -1.0296   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -1.2715   -0.3800 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    0.1325    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.9914    0.6583 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.3201   -0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0196    1.5217    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    1.0228    1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.1827    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3826    0.8197    0.0108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1490    1.5783    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620    1.7565    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000    0.4758   -0.5895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7494   -0.1679   -0.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6321   -1.5431    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.9335    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -2.2414    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -1.7907   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -0.1439   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -2.2913   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -1.7363   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722    0.5136   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380   -2.4623   -1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463   -2.8335   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5771   -0.6081    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774    1.8436    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174    2.0869    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    2.1665   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    0.4342    2.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.8809    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601   -0.7560    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2794    1.4203   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6972    2.5824    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104    1.0945    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930    2.5801   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3084    1.9102    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    0.7093   -1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2478    0.3642    0.5398 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
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 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
 13  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  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  1
 17 39  1  6
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  6
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4,17beta-Estriol	ChEBI
3,4,17beta-Trihydroxy-1,3,5[10]-estratriene	ChEBI
4-Hydroxyestradiol-17beta	ChEBI
4-OH-Estradiol	ChEBI
4OHE2	ChEBI
3,4,17b-Estriol	Generator
3,4,17Β-estriol	Generator
3,4,17b-Trihydroxy-1,3,5[10]-estratriene	Generator
3,4,17Β-trihydroxy-1,3,5[10]-estratriene	Generator
4-Hydroxyestradiol-17b	Generator
4-Hydroxyestradiol-17β	Generator
4-Hydroxyestradiol-17 alpha	HMDB
4-Hydroxyestradiol-17 beta	HMDB
(17beta)-Estra-1,3,5(10)-triene-3,4,17-triol	HMDB
(17Β)-estra-1,3,5(10)-triene-3,4,17-triol	HMDB
4-Hydroxy-17beta-estradiol	HMDB
4-Hydroxy-17β-estradiol	HMDB
Estra-1,3,5(10)-triene-3,4,17beta-triol	HMDB
Estra-1,3,5(10)-triene-3,4,17β-triol	HMDB
4-Hydroxyestradiol	HMDB

Chemical Formula

C₁₈H₂₄O₃

Average Molecular Weight

288.387

Monoisotopic Molecular Weight

288.172544633

IUPAC Name

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

Traditional Name

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

CAS Registry Number

5976-61-4

SMILES

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

InChI Identifier

InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

InChI Key

QOZFCKXEVSGWGS-ZHIYBZGJSA-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
4-hydroxysteroid
17-hydroxysteroid
Hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

4-hydroxy steroid (CHEBI:62845 )
C18 steroids (estrogens) and derivatives (LMST02010028 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0005896)
Cell membrane (HMDB: HMDB0005896)

Biofluid or Excreta

Urine (HMDB: HMDB0005896)

Tissue substructure

Hepatic tissue (HMDB: HMDB0005896)

Cellular substructure

Extracellular (HMDB: HMDB0005896)
Membrane (HMDB: HMDB0005896)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005896)

Source

Endogenous

Endogenous (HMDB: HMDB0005896)

Animal

Animal (HMDB: HMDB0005896)

Exogenous

Food

Food (HMDB: HMDB0005896)

Animal origin

Venison

Deer (FooDB: FOOD00524)
Elk (FooDB: FOOD00359)
Mule deer (FooDB: FOOD00348)

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Guinea hen (FooDB: FOOD00373)
Greylag goose (FooDB: FOOD00368)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0005896)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0005896)

Cellular process

Cell signaling (HMDB: HMDB0005896)

System process

Reproduction (HMDB: HMDB0005896)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0005896)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0005896)

Molecular messenger

Signaling molecule (HMDB: HMDB0005896)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0005896)

Emulsifier (HMDB: HMDB0005896)

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	0.066 g/L	ALOGPS
logP	3.34	ALOGPS
logP	3.44	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.69	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	81.89 m³·mol⁻¹	ChemAxon
Polarizability	33.04 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]-	207.981	30932474
DeepCCS	[M+Na]+	182.603	30932474
AllCCS	[M+H]+	171.9	32859911
AllCCS	[M+H-H2O]+	168.6	32859911
AllCCS	[M+NH4]+	174.9	32859911
AllCCS	[M+Na]+	175.8	32859911
AllCCS	[M-H]-	176.1	32859911
AllCCS	[M+Na-2H]-	176.0	32859911
AllCCS	[M+HCOO]-	175.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyestradiol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(O)=C3CC[C@@]21[H]	3899.8	Standard polar	33892256
4-Hydroxyestradiol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(O)=C3CC[C@@]21[H]	2786.3	Standard non polar	33892256
4-Hydroxyestradiol	[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C(O)=C3CC[C@@]21[H]	2927.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyestradiol,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O)C(O)=C4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2790.0	Semi standard non polar	33892256
4-Hydroxyestradiol,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C(O)=C4CC[C@H]3[C@@H]1CC[C@@H]2O	2784.1	Semi standard non polar	33892256
4-Hydroxyestradiol,1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O)C(O[Si](C)(C)C)=C4CC[C@H]3[C@@H]1CC[C@@H]2O	2759.6	Semi standard non polar	33892256
4-Hydroxyestradiol,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C(O)=C4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2800.6	Semi standard non polar	33892256
4-Hydroxyestradiol,2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C(O[Si](C)(C)C)=C4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2772.7	Semi standard non polar	33892256
4-Hydroxyestradiol,2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@H]3[C@@H]1CC[C@@H]2O	2790.8	Semi standard non polar	33892256
4-Hydroxyestradiol,3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CC[C@H]3[C@@H]1CC[C@@H]2O[Si](C)(C)C	2802.0	Semi standard non polar	33892256
4-Hydroxyestradiol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(C=CC(O)=C4O)[C@H]3CC[C@]12C	3068.6	Semi standard non polar	33892256
4-Hydroxyestradiol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3070.3	Semi standard non polar	33892256
4-Hydroxyestradiol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3040.4	Semi standard non polar	33892256
4-Hydroxyestradiol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3340.5	Semi standard non polar	33892256
4-Hydroxyestradiol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3281.5	Semi standard non polar	33892256
4-Hydroxyestradiol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	3292.6	Semi standard non polar	33892256
4-Hydroxyestradiol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3479.7	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 - 4-Hydroxyestradiol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-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 - 4-Hydroxyestradiol 10V, Positive-QTOF	splash10-000i-0090000000-572916cfebc6538c52d0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestradiol 20V, Positive-QTOF	splash10-00dr-0970000000-1f918afd7ddb6255ae52	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestradiol 40V, Positive-QTOF	splash10-06vj-2910000000-b4f5be6917b21838e410	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestradiol 10V, Negative-QTOF	splash10-000i-0090000000-843a74fabb1d0eb512a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestradiol 20V, Negative-QTOF	splash10-000i-0090000000-f595b187af0353c1eedb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestradiol 40V, Negative-QTOF	splash10-0zg0-0190000000-ea3a6d6ad8d4f24a4eb4	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

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

FDB023787

KNApSAcK ID

Not Available

Chemspider ID

4445523

KEGG Compound ID

C14209

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Hydroxyestradiol

METLIN ID

Not Available

PubChem Compound

5282360

PDB ID

Not Available

ChEBI ID

62845

Food Biomarker Ontology

Not Available

VMH ID

HESTRATRIOL

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 4-Hydroxyestradiol (HMDB0005896)

MOL for HMDB0005896 (4-Hydroxyestradiol)

3D MOL for HMDB0005896 (4-Hydroxyestradiol)

3D SDF for HMDB0005896 (4-Hydroxyestradiol)

3D-SDF for HMDB0005896 (4-Hydroxyestradiol)

PDB for HMDB0005896 (4-Hydroxyestradiol)

3D PDB for HMDB0005896 (4-Hydroxyestradiol)

SMILES for HMDB0005896 (4-Hydroxyestradiol)

INCHI for HMDB0005896 (4-Hydroxyestradiol)

Structure for HMDB0005896 (4-Hydroxyestradiol)

3D Structure for HMDB0005896 (4-Hydroxyestradiol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra