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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 17:02:56 UTC

Update Date

2021-09-14 15:19:03 UTC

HMDB ID

HMDB0005895

Secondary Accession Numbers

HMDB05895

Metabolite Identification

Common Name

4-Hydroxyestrone

Description

4-Hydroxyestrone belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Based on a literature review a significant number of articles have been published on 4-Hydroxyestrone.

Structure

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

HMDB0005895
     RDKit          3D
4-Hydroxyestrone
 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.8456   -0.6326   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.3676   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1138   -1.4742    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.7620    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.5947    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -0.7320    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -1.9854   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -2.1174   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.0312   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -1.1436   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.2161   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.2788   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.3358    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.6655    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    1.7044   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.7435    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    0.8611    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    1.9203   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.5258   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.1033   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.5094    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.6987   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -0.0270   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.5379   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.0882    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -2.3973    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -2.0995   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -2.6650    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -0.8117    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.8486    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -3.0850   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -2.0655   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    2.2363   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.6255    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.5211    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.4598   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    2.7230    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    1.2593    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.9908    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    1.7982   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    2.9419   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    1.5744   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    2.1898   -0.1253 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  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  2  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  0
  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  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
M  END


  Mrv0541 02231220312D          

 21 24  0  0  1  0            999 V2000
   14.2963  -13.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1461  -13.9771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4348  -13.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7173  -13.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112  -14.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4225  -15.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4164  -16.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6989  -16.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9875  -16.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640  -17.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5587  -16.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8412  -16.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5648  -15.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823  -14.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9937  -15.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400  -14.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9225  -15.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4124  -14.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9328  -13.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1933  -12.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  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
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0005895

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O3/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/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1

> <INCHI_KEY>
XQZVQQZZOVBNLU-KQWCVQSUSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.3655

> <EXACT_MASS>
286.15689457

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.178407277972276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
4.005463712333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069883397880137

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69470350021157

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2560023608068045

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
81.0633

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005895
     RDKit          3D
4-Hydroxyestrone
 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.8456   -0.6326   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.3676   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1138   -1.4742    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.7620    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.5947    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -0.7320    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -1.9854   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -2.1174   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.0312   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -1.1436   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.2161   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.2788   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.3358    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.6655    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    1.7044   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.7435    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    0.8611    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    1.9203   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.5258   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.1033   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.5094    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.6987   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -0.0270   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.5379   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.0882    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -2.3973    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -2.0995   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -2.6650    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -0.8117    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.8486    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -3.0850   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -2.0655   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    2.2363   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.6255    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.5211    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.4598   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    2.7230    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    1.2593    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.9908    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    1.7982   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    2.9419   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    1.5744   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    2.1898   -0.1253 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  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  2  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  0
  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  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      26.686 -24.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.406 -26.091   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.078 -25.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.739 -26.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.728 -27.610   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.055 -28.391   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.044 -29.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.705 -30.690   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.377 -29.910   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.038 -30.670   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.026 -32.210   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.710 -29.890   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.370 -30.650   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.721 -28.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.060 -27.590   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.388 -28.370   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.395 -27.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.855 -28.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.770 -26.878   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.875 -25.626   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      28.361 -24.165   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   20                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16    5    9   15                                                  
CONECT   17    2    6   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    2   19   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0005895
HETATM    1  C1  UNL     1      -1.846  -0.633  -1.481  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.365  -0.368  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.114  -1.474   0.861  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.637  -1.762   0.704  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.263  -0.595   1.024  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.554  -0.732   0.317  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.011  -1.985  -0.110  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.218  -2.117  -0.754  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.024  -1.031  -1.006  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.256  -1.144  -1.661  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.567   0.216  -0.581  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.381   1.279  -0.839  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.366   0.336   0.059  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.885   1.665   0.491  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.436   1.704  -0.040  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.309   0.744   0.863  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.745   0.861   0.546  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.175   1.920  -0.401  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.642   1.526  -0.648  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.746   0.103  -0.212  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.747  -0.509   0.010  1.00  0.00           O  
HETATM   22  H1  UNL     1      -2.113  -1.699  -1.734  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.401  -0.027  -2.246  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.779  -0.538  -1.641  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.353  -1.088   1.875  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.656  -2.397   0.666  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.503  -2.100  -0.366  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.427  -2.665   1.314  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.554  -0.812   2.109  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.394  -2.849   0.078  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.591  -3.085  -1.095  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.552  -2.066  -1.954  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.253   2.236  -0.626  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.821   1.626   1.616  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.445   2.521   0.139  1.00  0.00           H  
HETATM   36  H15 UNL     1       0.417   1.460  -1.095  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.049   2.723   0.180  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.194   1.259   1.879  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.367   0.991   1.483  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.599   1.798  -1.346  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.153   2.942  -0.016  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.831   1.574  -1.755  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.335   2.190  -0.125  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   21
END

HMDB0005895
     RDKit          3D
4-Hydroxyestrone
 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.8456   -0.6326   -1.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3650   -0.3676   -0.1193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1138   -1.4742    0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.7620    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.5947    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -0.7320    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -1.9854   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -2.1174   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.0312   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559   -1.1436   -1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.2161   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.2788   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658    0.3358    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.6655    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    1.7044   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3091    0.7435    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    0.8611    0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1753    1.9203   -0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.5258   -0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.1033   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.5094    0.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.6987   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -0.0270   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792   -0.5379   -1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -1.0882    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -2.3973    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -2.0995   -0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -2.6650    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -0.8117    2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -2.8486    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5914   -3.0850   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5520   -2.0655   -1.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530    2.2363   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214    1.6255    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449    2.5211    0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4171    1.4598   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    2.7230    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937    1.2593    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    0.9908    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989    1.7982   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531    2.9419   -0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    1.5744   -1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3352    2.1898   -0.1253 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  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  2  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  0
  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  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-Dihydroxy-1,3,5(10)-estratrien-17-one	MeSH
1,3,5(10)-Estratriene-3,4-diol-17-one	HMDB
3,4-Dihydroxy-estra-1,3,5(10)-trien-17-one	HMDB
3,4-Dihydroxyestra-1,3,5(10)-trien-17-one	HMDB
4-Hydroxy catechol estrogen	HMDB
4OHEs	HMDB
Estra-1,3,5(10)-triene-3,4-diol-17-one	HMDB
4-Hydroxyestrone	MeSH

Chemical Formula

C₁₈H₂₂O₃

Average Molecular Weight

286.3655

Monoisotopic Molecular Weight

286.15689457

IUPAC Name

(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one

Traditional Name

(15R)-5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one

CAS Registry Number

3131-23-5

SMILES

C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O

InChI Identifier

InChI=1S/C18H22O3/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/h4,6,11-12,14,19,21H,2-3,5,7-9H2,1H3/t11?,12?,14?,18-/m1/s1

InChI Key

XQZVQQZZOVBNLU-KQWCVQSUSA-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
Hydroxysteroid
17-oxosteroid
Oxosteroid
Phenanthrene
Tetralin
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Ketone
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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: HMDB0005895)

Cellular substructure

Organ

Liver (HMDB: HMDB0005895)
Kidney (HMDB: HMDB0005895)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0005895)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0005895)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005895)

Source

Endogenous

Endogenous (HMDB: HMDB0005895)

Animal

Animal (HMDB: HMDB0005895)

Exogenous

Food

Food (HMDB: HMDB0005895)

Animal origin

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0005895)

Molecular messenger

Signaling molecule (HMDB: HMDB0005895)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0005895)

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	0.026 g/L	ALOGPS
logP	3	ALOGPS
logP	4.01	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	81.06 m³·mol⁻¹	ChemAxon
Polarizability	32.18 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]+	163.247	31661259
DarkChem	[M-H]-	160.421	31661259
DeepCCS	[M-2H]-	201.959	30932474
DeepCCS	[M+Na]+	177.253	30932474
AllCCS	[M+H]+	170.2	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.3	32859911
AllCCS	[M+Na]+	174.2	32859911
AllCCS	[M-H]-	175.9	32859911
AllCCS	[M+Na-2H]-	175.6	32859911
AllCCS	[M+HCOO]-	175.4	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.	6.36 minutes	32390414
Predicted by Siyang on May 30, 2022	13.6962 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2225.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	326.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	188.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	173.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	480.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	686.1 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	712.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1252.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	471.3 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	1391.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	353.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	248.3 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	96.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyestrone	C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O	3341.2	Standard polar	33892256
4-Hydroxyestrone	C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O	2886.6	Standard non polar	33892256
4-Hydroxyestrone	C[C@@]12CCC3C(CCC4=C3C=CC(O)=C4O)C1CCC2=O	2958.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyestrone,1TMS,isomer #1	C[C@@]12CCC3C4=CC=C(O[Si](C)(C)C)C(O)=C4CCC3C1CCC2=O	2828.0	Semi standard non polar	33892256
4-Hydroxyestrone,1TMS,isomer #2	C[C@@]12CCC3C4=CC=C(O)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	2813.5	Semi standard non polar	33892256
4-Hydroxyestrone,1TMS,isomer #3	C[C@@]12CCC3C4=CC=C(O)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	2799.5	Semi standard non polar	33892256
4-Hydroxyestrone,2TMS,isomer #1	C[C@@]12CCC3C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CCC2=O	2888.9	Semi standard non polar	33892256
4-Hydroxyestrone,2TMS,isomer #2	C[C@@]12CCC3C4=CC=C(O[Si](C)(C)C)C(O)=C4CCC3C1CC=C2O[Si](C)(C)C	2776.0	Semi standard non polar	33892256
4-Hydroxyestrone,2TMS,isomer #3	C[C@@]12CCC3C4=CC=C(O)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	2728.3	Semi standard non polar	33892256
4-Hydroxyestrone,3TMS,isomer #1	C[C@@]12CCC3C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	2758.7	Semi standard non polar	33892256
4-Hydroxyestrone,3TMS,isomer #1	C[C@@]12CCC3C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	2664.8	Standard non polar	33892256
4-Hydroxyestrone,3TMS,isomer #1	C[C@@]12CCC3C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	2976.0	Standard polar	33892256
4-Hydroxyestrone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O)CCC1C2CC[C@@]2(C)C(=O)CCC12	3082.5	Semi standard non polar	33892256
4-Hydroxyestrone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=C(O)C=CC2=C1CCC1C2CC[C@@]2(C)C(=O)CCC12	3063.4	Semi standard non polar	33892256
4-Hydroxyestrone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=CC(O)=C4O)C3CC[C@@]12C	3064.6	Semi standard non polar	33892256
4-Hydroxyestrone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@@]2(C)C(=O)CCC12	3351.6	Semi standard non polar	33892256
4-Hydroxyestrone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=CC(O[Si](C)(C)C(C)(C)C)=C4O)C3CC[C@@]12C	3258.5	Semi standard non polar	33892256
4-Hydroxyestrone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=CC(O)=C4O[Si](C)(C)C(C)(C)C)C3CC[C@@]12C	3205.7	Semi standard non polar	33892256
4-Hydroxyestrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=CC(O[Si](C)(C)C(C)(C)C)=C4O[Si](C)(C)C(C)(C)C)C3CC[C@@]12C	3400.7	Semi standard non polar	33892256
4-Hydroxyestrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=CC(O[Si](C)(C)C(C)(C)C)=C4O[Si](C)(C)C(C)(C)C)C3CC[C@@]12C	3240.3	Standard non polar	33892256
4-Hydroxyestrone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CCC2C3CCC4=C(C=CC(O[Si](C)(C)C(C)(C)C)=C4O[Si](C)(C)C(C)(C)C)C3CC[C@@]12C	3298.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvu-0980000000-41ba72b2ddfbd882f4c6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-1009500000-d5f44360a885dcec716a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyestrone 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-Hydroxyestrone 10V, Positive-QTOF	splash10-000i-0190000000-c34b61a05cd2e3f49e72	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 20V, Positive-QTOF	splash10-052r-0890000000-37625f295d4a5ca9b26a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 40V, Positive-QTOF	splash10-0zfr-9480000000-200c72b672bae479797a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 10V, Negative-QTOF	splash10-000i-0090000000-a7196dc023614e391397	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 20V, Negative-QTOF	splash10-000i-0090000000-b6c978d06836a11c4e6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 40V, Negative-QTOF	splash10-0aou-1090000000-82830726aa968d395703	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 10V, Negative-QTOF	splash10-000i-0090000000-fcaf0435bbf678a207f7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 20V, Negative-QTOF	splash10-000i-0090000000-e74df457a0a0026c8248	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 40V, Negative-QTOF	splash10-06w9-0390000000-02e298c2aba8de880c76	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 10V, Positive-QTOF	splash10-000i-0090000000-0ebc482c8deef93e8af1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 20V, Positive-QTOF	splash10-014i-0390000000-2d8777d2312bf283a06a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyestrone 40V, Positive-QTOF	splash10-01t9-0920000000-415199c8e432ed8b230b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023786

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4-Hydroxyestrone

METLIN ID

Not Available

PubChem Compound

53477797

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

CE2180

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Brunk E, Sahoo S, Zielinski DC, Altunkaya A, Drager A, Mih N, Gatto F, Nilsson A, Preciat Gonzalez GA, Aurich MK, Prlic A, Sastry A, Danielsdottir AD, Heinken A, Noronha A, Rose PW, Burley SK, Fleming RMT, Nielsen J, Thiele I, Palsson BO: Recon3D enables a three-dimensional view of gene variation in human metabolism. Nat Biotechnol. 2018 Mar;36(3):272-281. doi: 10.1038/nbt.4072. Epub 2018 Feb 19. [PubMed:29457794 ]

Showing metabocard for 4-Hydroxyestrone (HMDB0005895)

MOL for HMDB0005895 (4-Hydroxyestrone)

3D MOL for HMDB0005895 (4-Hydroxyestrone)

3D SDF for HMDB0005895 (4-Hydroxyestrone)

3D-SDF for HMDB0005895 (4-Hydroxyestrone)

PDB for HMDB0005895 (4-Hydroxyestrone)

3D PDB for HMDB0005895 (4-Hydroxyestrone)

SMILES for HMDB0005895 (4-Hydroxyestrone)

INCHI for HMDB0005895 (4-Hydroxyestrone)

Structure for HMDB0005895 (4-Hydroxyestrone)

3D Structure for HMDB0005895 (4-Hydroxyestrone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra