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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:03 UTC

HMDB ID

HMDB0000530

Secondary Accession Numbers

HMDB00530

Metabolite Identification

Common Name

6-Ketoestriol

Description

6-Ketoestriol, also known as 6-oxoestratriol, 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 6-Ketoestriol.

Structure

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

6-Ketoestriol .mol
  Mrv0541 02231218342D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
 20 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
M  END

HMDB0000530
     RDKit          3D
6-Ketoestriol
 44 47  0  0  0  0  0  0  0  0999 V2000
   -1.9544    1.5891    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    0.0942    0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1126   -0.3940    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    0.1106    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -0.4704    0.4286 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2797   -0.2683    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.1165    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.0793    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    0.1193   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.3121   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -0.0317   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -0.2248   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.3843   -2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.1219   -3.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -0.8622   -1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.0369   -0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3712   -0.4824   -0.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4014   -0.0421   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4229   -1.3032   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.4898    0.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1909    0.0574    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0041    0.4258    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.0053   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.9159   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.7243   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.0163   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.5741   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.6855   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.9959   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    0.6861   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -1.0416   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.5893    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.5973    2.3811 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 17  2  1  0
 21  2  1  0
 16  5  1  0
 12  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
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  5 30  1  1
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 19 41  1  1
 20 42  1  0
 21 43  1  6
 22 44  1  0
M  END

6-Ketoestriol .mol
  Mrv0541 02231218342D          

 25 28  0  0  0  0            999 V2000
   -2.4762   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808    0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1907    0.7177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808    1.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1357    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  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
 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
 20 23  1  6  0  0  0
  9 24  1  1  0  0  0
 10 25  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000530

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

> <INCHI_KEY>
PYFIDTBVOMQKDC-XCYHEEQWSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.3649

> <EXACT_MASS>
302.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20726839217827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14R,15S)-5,13,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-8-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.5262223676666675

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.623519910480876

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.882306846381395

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15654326298921

> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999

> <JCHEM_REFRACTIVITY>
82.05269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-ketoestriol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000530
     RDKit          3D
6-Ketoestriol
 44 47  0  0  0  0  0  0  0  0999 V2000
   -1.9544    1.5891    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    0.0942    0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1126   -0.3940    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    0.1106    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -0.4704    0.4286 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2797   -0.2683    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.1165    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9974    0.1193   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.3121   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -0.0317   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -0.2248   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.3843   -2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.1219   -3.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -0.8622   -1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.0369   -0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4014   -0.0421   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.2000   -0.7193 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1909    0.0574    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0888   -1.4769    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3725    1.2041    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -1.5844    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.1339    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    0.1969    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.4258    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1623   -0.7243   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.0163   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.5741   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.6855   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.9959   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    0.6861   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -1.0416   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.5893    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.5973    2.3811 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 17  2  1  0
 21  2  1  0
 16  5  1  0
 12  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  6
 17 38  1  1
 18 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  0
 21 43  1  6
 22 44  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 6-Ketoestriol .mol                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.622  -1.740   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.956  -2.510   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.622  -0.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.289   0.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.289  -2.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.955  -1.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.621  -2.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713  -1.740   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.713  -0.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.046   0.570   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.511   0.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.416   1.340   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.956   1.340   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.511   2.586   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.987   4.050   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.046   2.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.046   3.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.713   2.880   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.621   2.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.621   0.570   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.955  -0.200   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.621  -4.050   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -0.621  -0.970   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.713   1.340   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.046  -0.970   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3   21                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20   24                                             
CONECT   10    9   11   16   25                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    9   21   23                                             
CONECT   21   20    4    6                                                  
CONECT   22    7                                                            
CONECT   23   20                                                            
CONECT   24    9                                                            
CONECT   25   10                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0000530
HETATM    1  C1  UNL     1      -1.954   1.589   0.782  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.934   0.094   0.789  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.113  -0.394   1.922  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.322   0.111   1.703  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.858  -0.470   0.429  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.280  -0.268   0.189  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.143  -0.117   1.240  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.512   0.079   1.054  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.997   0.119  -0.219  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.350   0.312  -0.432  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.143  -0.032  -1.289  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.790  -0.225  -1.090  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.902  -0.384  -2.264  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.319  -0.122  -3.420  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.534  -0.862  -1.961  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.013  -0.037  -0.777  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.371  -0.482  -0.519  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.401  -0.042  -1.489  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.702  -0.200  -0.719  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.423  -1.303  -1.202  1.00  0.00           O  
HETATM   21  C18 UNL     1      -3.316  -0.490   0.717  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.191   0.057   1.628  1.00  0.00           O  
HETATM   23  H1  UNL     1      -1.077   2.028   0.272  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.916   1.973   1.830  1.00  0.00           H  
HETATM   25  H3  UNL     1      -2.879   1.975   0.262  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.459   0.143   2.852  1.00  0.00           H  
HETATM   27  H5  UNL     1      -1.089  -1.477   2.055  1.00  0.00           H  
HETATM   28  H6  UNL     1       0.892  -0.331   2.548  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.373   1.204   1.742  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.676  -1.584   0.496  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.852  -0.134   2.294  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.173   0.197   1.916  1.00  0.00           H  
HETATM   33  H11 UNL     1       7.004   0.426   0.310  1.00  0.00           H  
HETATM   34  H12 UNL     1       4.495  -0.005  -2.317  1.00  0.00           H  
HETATM   35  H13 UNL     1       0.530  -1.916  -1.629  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.162  -0.724  -2.798  1.00  0.00           H  
HETATM   37  H15 UNL     1       0.141   1.016  -1.012  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.411  -1.574  -0.420  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.463  -0.685  -2.390  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.270   0.996  -1.855  1.00  0.00           H  
HETATM   41  H19 UNL     1      -4.351   0.686  -0.804  1.00  0.00           H  
HETATM   42  H20 UNL     1      -5.277  -1.042  -1.620  1.00  0.00           H  
HETATM   43  H21 UNL     1      -3.215  -1.589   0.812  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.323  -0.597   2.381  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   17   21
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   16   30
CONECT    6    7    7   12
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10   11
CONECT   10   33
CONECT   11   12   12   34
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   35   36
CONECT   16   17   37
CONECT   17   18   38
CONECT   18   19   39   40
CONECT   19   20   21   41
CONECT   20   42
CONECT   21   22   43
CONECT   22   44
END

HMDB0000530
     RDKit          3D
6-Ketoestriol
 44 47  0  0  0  0  0  0  0  0999 V2000
   -1.9544    1.5891    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9340    0.0942    0.7892 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1126   -0.3940    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220    0.1106    1.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -0.4704    0.4286 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2797   -0.2683    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1427   -0.1165    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124    0.0793    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    0.1193   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3501    0.3121   -0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -0.0317   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -0.2248   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.3843   -2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.1219   -3.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341   -0.8622   -1.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0129   -0.0369   -0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3712   -0.4824   -0.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4014   -0.0421   -1.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.2000   -0.7193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4229   -1.3032   -1.2024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.4898    0.7175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1909    0.0574    1.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    2.0275    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.9726    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    1.9753    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    0.1434    2.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   -1.4769    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.3306    2.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    1.2041    1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -1.5844    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.1339    2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    0.1969    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.4258    0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.0053   -2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301   -1.9159   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623   -0.7243   -2.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.0163   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -1.5741   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.6855   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2704    0.9959   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    0.6861   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -1.0416   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -1.5893    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.5973    2.3811 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 17  2  1  0
 21  2  1  0
 16  5  1  0
 12  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  7 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  6
 17 38  1  1
 18 39  1  0
 18 40  1  0
 19 41  1  1
 20 42  1  0
 21 43  1  6
 22 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1R,2R,3AS,3BR,9BS,11as)-1,2,7-trihydroxy-11a-methyl-1,2,3,3a,3b,4,9b,10,11,11a-decahydro-5H-cyclopenta[a]phenanthren-5-one	ChEBI
6-oxo-16alpha,17beta-Estriol	ChEBI
6-oxo-Estriol	ChEBI
6-Oxoestratriol	ChEBI
6-Oxoestriol	ChEBI
6-oxo-16a,17b-Estriol	Generator
6-oxo-16Α,17β-estriol	Generator
(16a,17b)-3,16,17-Trihydroxy-estra-1,3,5(10)-trien-6-one	HMDB

Chemical Formula

C₁₈H₂₂O₄

Average Molecular Weight

302.3649

Monoisotopic Molecular Weight

302.151809192

IUPAC Name

(1S,10R,11S,13R,14R,15S)-5,13,14-trihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-8-one

Traditional Name

6-ketoestriol

CAS Registry Number

7323-86-6

SMILES

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

InChI Identifier

InChI=1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1

InChI Key

PYFIDTBVOMQKDC-XCYHEEQWSA-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
Oxosteroid
6-oxosteroid
17-hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Phenanthrene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
1,2-diol
Ketone
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000530)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000530)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000530)

Source

Endogenous

Endogenous (HMDB: HMDB0000530)

Animal

Animal (HMDB: HMDB0000530)

Exogenous

Food

Food (HMDB: HMDB0000530)

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)

Exogenous (HMDB: HMDB0000530)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000530)

Molecular messenger

Hormone (HMDB: HMDB0000530)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000530)

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	0.39 g/L	ALOGPS
logP	1.63	ALOGPS
logP	1.53	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	82.05 m³·mol⁻¹	ChemAxon
Polarizability	33.21 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]+	170.049	31661259
DarkChem	[M-H]-	169.56	31661259
AllCCS	[M+H]+	173.123	32859911
AllCCS	[M-H]-	177.269	32859911
DeepCCS	[M-2H]-	208.761	30932474
DeepCCS	[M+Na]+	183.504	30932474
AllCCS	[M+H]+	173.1	32859911
AllCCS	[M+H-H2O]+	170.0	32859911
AllCCS	[M+NH4]+	176.0	32859911
AllCCS	[M+Na]+	176.9	32859911
AllCCS	[M-H]-	177.3	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	176.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-Ketoestriol	[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C=C(O)C=C3)C(=O)C[C@@]21[H]	4036.9	Standard polar	33892256
6-Ketoestriol	[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C=C(O)C=C3)C(=O)C[C@@]21[H]	3015.7	Standard non polar	33892256
6-Ketoestriol	[H][C@@]12C[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(C=C(O)C=C3)C(=O)C[C@@]21[H]	3220.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-Ketoestriol,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C(=O)C[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O	2863.1	Semi standard non polar	33892256
6-Ketoestriol,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C(=O)C[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[Si](C)(C)C	2873.5	Semi standard non polar	33892256
6-Ketoestriol,1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C(=O)C[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O	2951.8	Semi standard non polar	33892256
6-Ketoestriol,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C(=O)C[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O	2960.4	Semi standard non polar	33892256
6-Ketoestriol,2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4C(=O)C[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	2851.3	Semi standard non polar	33892256
6-Ketoestriol,2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C(=O)C[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O[Si](C)(C)C	2962.2	Semi standard non polar	33892256
6-Ketoestriol,3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C(=O)C[C@H]3[C@@H]1C[C@@H](O[Si](C)(C)C)[C@@H]2O[Si](C)(C)C	3007.0	Semi standard non polar	33892256
6-Ketoestriol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CC(=O)C4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@H]1O	3132.4	Semi standard non polar	33892256
6-Ketoestriol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)C[C@H]2[C@@H]3CC(=O)C4=CC(O)=CC=C4[C@H]3CC[C@@]21C	3152.5	Semi standard non polar	33892256
6-Ketoestriol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O	3219.7	Semi standard non polar	33892256
6-Ketoestriol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O	3448.1	Semi standard non polar	33892256
6-Ketoestriol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CC(=O)C4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C	3356.0	Semi standard non polar	33892256
6-Ketoestriol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O)[C@@H]2O[Si](C)(C)C(C)(C)C	3453.9	Semi standard non polar	33892256
6-Ketoestriol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C	3642.5	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 - 6-Ketoestriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1390000000-c9a37cfcd7a42d089009	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (3 TMS) - 70eV, Positive	splash10-0ufr-4042980000-76dcf07f39043546dcc5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-Ketoestriol GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	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 - 6-Ketoestriol 10V, Positive-QTOF	splash10-0udr-0069000000-70aaf390c2397a1df8a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 20V, Positive-QTOF	splash10-0g0i-0491000000-496b70d81d06039049c8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 40V, Positive-QTOF	splash10-014i-3290000000-bf53f4dc5f304805157a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 10V, Negative-QTOF	splash10-0udi-0019000000-0e0fada91c62d9ddf952	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 20V, Negative-QTOF	splash10-0udi-0059000000-49bdeacabdb387e054b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 40V, Negative-QTOF	splash10-05gu-0090000000-6a1a1c702b37435eed1c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 10V, Positive-QTOF	splash10-0udi-0049000000-f9cc6de633e241075c57	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 20V, Positive-QTOF	splash10-0uxu-0595000000-d3ccf94bb26625a8a087	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 40V, Positive-QTOF	splash10-014m-0920000000-d1cc9e5a5b5b5bf688ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 10V, Negative-QTOF	splash10-0udi-0009000000-65d407b0c8387d27535d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 20V, Negative-QTOF	splash10-0ue9-0059000000-84ce65980b300576a8c0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-Ketoestriol 40V, Negative-QTOF	splash10-006x-0090000000-72aa6a40592ec8351d1c	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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

FDB022098

KNApSAcK ID

Not Available

Chemspider ID

10051287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5515

PubChem Compound

11876959

PDB ID

Not Available

ChEBI ID

145763

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Marrian, G. F.; Sneddon, A. Partial synthesis of 6-oxoestriol and 6a-hydroxyestriol. Biochemical Journal (1960), 74 430-2.

Material Safety Data Sheet (MSDS)

Not Available

General References

Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35. [PubMed:9812172 ]

Showing metabocard for 6-Ketoestriol (HMDB0000530)

MOL for HMDB0000530 (6-Ketoestriol)

3D MOL for HMDB0000530 (6-Ketoestriol)

3D SDF for HMDB0000530 (6-Ketoestriol)

3D-SDF for HMDB0000530 (6-Ketoestriol)

PDB for HMDB0000530 (6-Ketoestriol)

3D PDB for HMDB0000530 (6-Ketoestriol)

SMILES for HMDB0000530 (6-Ketoestriol)

INCHI for HMDB0000530 (6-Ketoestriol)

Structure for HMDB0000530 (6-Ketoestriol)

3D Structure for HMDB0000530 (6-Ketoestriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra