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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:22:14 UTC

Update Date

2021-09-26 22:51:47 UTC

HMDB ID

HMDB0244191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3,5[10]-Estratriene-3,4-diol-17-one

Description

1,3,5[10]-Estratriene-3,4-diol-17-one, also known as 4-hydroxyestrone or 3,4-dihydroxy-1,3,5(10)-estratrien-17-one, 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 1,3,5[10]-Estratriene-3,4-diol-17-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5[10]-estratriene-3,4-diol-17-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,3,5[10]-Estratriene-3,4-diol-17-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0244191
     RDKit          3D
1,3,5[10]-Estratriene-3,4-diol-17-one
 43 46  0  0  0  0  0  0  0  0999 V2000
   -3.2285    0.1714    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.5314    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    1.7287    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    1.8568    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    0.6240   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.5311   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.7112   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    1.6882   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.5227    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    0.4698    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.6759    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.8630    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.6525   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.9804   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -1.7558   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -0.6605    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.6777    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -0.9258   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.4327   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.7864   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.8095   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.9455    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.8352    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.1011    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    1.8809    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    2.6215    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.2021    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    2.6623   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.6126   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    2.6641   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.6253   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -0.4099    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -2.7252    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -2.7396   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -2.2839    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -2.6783   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -1.4273   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.7141    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -1.6053    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.3627   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -2.0043   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -1.2185   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -0.1181   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  9 10  1  0
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 16  5  1  0
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  1 22  1  0
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 19 43  1  0
M  END


  Mrv1533004251514252D          

 21 24  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244191

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C(O)C(O)=CC=C34)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

> <INCHI_KEY>
XQZVQQZZOVBNLU-UHFFFAOYSA-N

> <FORMULA>
C18H22O3

> <MOLECULAR_WEIGHT>
286.371

> <EXACT_MASS>
286.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1783440994531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-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>
13.069883397880144

> <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>
5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244191
     RDKit          3D
1,3,5[10]-Estratriene-3,4-diol-17-one
 43 46  0  0  0  0  0  0  0  0999 V2000
   -3.2285    0.1714    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.5314    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    1.7287    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    1.8568    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    0.6240   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.5311   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.7112   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    1.6882   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.5227    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    0.4698    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.6759    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.8630    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.6525   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.9804   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -1.7558   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -0.6605    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.6777    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -0.9258   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.4327   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.7864   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.8095   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.9455    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.8352    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.1011    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    1.8809    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    2.6215    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.2021    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    2.6623   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.6126   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    2.6641   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.6253   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -0.4099    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -2.7252    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -2.7396   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -2.2839    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -2.6783   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -1.4273   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.7141    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -1.6053    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.3627   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -2.0043   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -1.2185   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -0.1181   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  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
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  7 30  1  0
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 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                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.377  -0.716   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.782  -5.863   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   15    5    9                                                  
CONECT   17    6    2   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2   21                                                  
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0244191
HETATM    1  C1  UNL     1      -3.229   0.171   1.898  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.457   0.531   0.616  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.646   1.729   0.871  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.336   1.857   0.223  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.226   0.624  -0.420  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.708   0.531  -0.254  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.413   1.711  -0.252  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.779   1.688  -0.094  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.479   0.523   0.065  1.00  0.00           C  
HETATM   10  O1  UNL     1       5.844   0.470   0.226  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.765  -0.676   0.064  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.489  -1.863   0.228  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.393  -0.652  -0.096  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.699  -1.980  -0.097  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.296  -1.756  -0.671  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.307  -0.660   0.176  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.806  -0.678   0.117  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.261  -0.926  -1.319  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.693  -0.433  -1.252  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.539   0.786  -0.408  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.170   1.809  -0.519  1.00  0.00           O  
HETATM   22  H1  UNL     1      -3.968   0.946   2.146  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.634  -0.835   1.766  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.457   0.101   2.719  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.524   1.881   1.985  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.273   2.621   0.565  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.452   2.202   0.959  1.00  0.00           H  
HETATM   28  H7  UNL     1      -0.313   2.662  -0.569  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.041   0.613  -1.506  1.00  0.00           H  
HETATM   30  H9  UNL     1       1.919   2.664  -0.374  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.362   2.625  -0.090  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.305  -0.410   0.338  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.980  -2.725   0.236  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.235  -2.740  -0.708  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.550  -2.284   0.959  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.292  -2.678  -0.678  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.393  -1.427  -1.737  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.010  -0.714   1.230  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.128  -1.605   0.679  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.670  -0.363  -2.043  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.276  -2.004  -1.549  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.288  -1.218  -0.775  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.074  -0.118  -2.239  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

HMDB0244191
     RDKit          3D
1,3,5[10]-Estratriene-3,4-diol-17-one
 43 46  0  0  0  0  0  0  0  0999 V2000
   -3.2285    0.1714    1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574    0.5314    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457    1.7287    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358    1.8568    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    0.6240   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084    0.5311   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.7112   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    1.6882   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791    0.5227    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8441    0.4698    0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.6759    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -1.8630    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931   -0.6525   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6995   -1.9804   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2960   -1.7558   -0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -0.6605    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.6777    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -0.9258   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -0.4327   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.7864   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    1.8095   -0.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.9455    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -0.8352    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.1011    2.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243    1.8809    1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731    2.6215    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516    2.2021    0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131    2.6623   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406    0.6126   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    2.6641   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    2.6253   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3046   -0.4099    0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9804   -2.7252    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -2.7396   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5500   -2.2839    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -2.6783   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -1.4273   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0104   -0.7141    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -1.6053    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.3627   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2758   -2.0043   -1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   -1.2185   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0740   -0.1181   -2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  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
4-Hydroxyestrone	HMDB
3,4-Dihydroxy-1,3,5(10)-estratrien-17-one	HMDB

Chemical Formula

C₁₈H₂₂O₃

Average Molecular Weight

286.371

Monoisotopic Molecular Weight

286.156894568

IUPAC Name

5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

Traditional Name

5,6-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C(O)C(O)=CC=C34)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

InChI Key

XQZVQQZZOVBNLU-UHFFFAOYSA-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
Phenol
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
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
DeepCCS	[M-2H]-	200.548	30932474
DeepCCS	[M+Na]+	176.114	30932474
AllCCS	[M+H]+	170.1	32859911
AllCCS	[M+H-H2O]+	166.9	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	174.0	32859911
AllCCS	[M-H]-	173.0	32859911
AllCCS	[M+Na-2H]-	172.7	32859911
AllCCS	[M+HCOO]-	172.4	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.	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
1,3,5[10]-Estratriene-3,4-diol-17-one	CC12CCC3C(CCC4=C(O)C(O)=CC=C34)C1CCC2=O	3341.1	Standard polar	33892256
1,3,5[10]-Estratriene-3,4-diol-17-one	CC12CCC3C(CCC4=C(O)C(O)=CC=C34)C1CCC2=O	2886.8	Standard non polar	33892256
1,3,5[10]-Estratriene-3,4-diol-17-one	CC12CCC3C(CCC4=C(O)C(O)=CC=C34)C1CCC2=O	2958.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3,5[10]-Estratriene-3,4-diol-17-one,3TMS,isomer #1	CC12CCC3C4=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
1,3,5[10]-Estratriene-3,4-diol-17-one,3TMS,isomer #1	CC12CCC3C4=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
1,3,5[10]-Estratriene-3,4-diol-17-one,3TMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C	2976.0	Standard polar	33892256
1,3,5[10]-Estratriene-3,4-diol-17-one,3TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3405.6	Semi standard non polar	33892256
1,3,5[10]-Estratriene-3,4-diol-17-one,3TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3238.5	Standard non polar	33892256
1,3,5[10]-Estratriene-3,4-diol-17-one,3TBDMS,isomer #1	CC12CCC3C4=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C4CCC3C1CC=C2O[Si](C)(C)C(C)(C)C	3298.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bvu-0980000000-322d93c46c03b57630e0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - 1,3,5[10]-Estratriene-3,4-diol-17-one 10V, Positive-QTOF	splash10-000i-0090000000-0ebc482c8deef93e8af1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one 20V, Positive-QTOF	splash10-014i-1490000000-0c2a88e6c69ccdce4a29	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one 40V, Positive-QTOF	splash10-004i-1920000000-aefa6793578bd77adabf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one 10V, Negative-QTOF	splash10-000i-0090000000-fcaf0435bbf678a207f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one 20V, Negative-QTOF	splash10-000i-0090000000-a7094a38a82af0f52a1a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-3,4-diol-17-one 40V, Negative-QTOF	splash10-01q9-0490000000-135b4b374caed181551d	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2714117

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3472787

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,3,5[10]-Estratriene-3,4-diol-17-one (HMDB0244191)

MOL for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

3D MOL for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

3D SDF for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

3D-SDF for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

PDB for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

3D PDB for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

SMILES for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

INCHI for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

Structure for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

3D Structure for HMDB0244191 (1,3,5[10]-Estratriene-3,4-diol-17-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra