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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:22:11 UTC

Update Date

2021-09-26 22:51:47 UTC

HMDB ID

HMDB0244190

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,3,5[10]-Estratriene-2,3-17 beta-triol

Description

1,3,5[10]-Estratriene-2,3-17 beta-triol, also known as 2-hydroxyestradiol, 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 very few articles have been published on 1,3,5[10]-Estratriene-2,3-17 beta-triol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,3,5[10]-estratriene-2,3-17 beta-triol 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-2,3-17 beta-triol 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

HMDB0257784
     RDKit          3D
(8R,9S,13S,14S,17R)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.3647    1.4243   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    0.6046   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    1.3715    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5349    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.1792    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.1970    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.3383    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.2116    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.3405    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -0.0040   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -0.0686   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.1416   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -1.0201   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.2339   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -1.9313   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.6055   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -0.7089   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -1.5868    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.0148    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    0.1950    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.2092    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    1.6697   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    0.8326   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.3917   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    0.8209    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    2.3940    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.1694   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.0416    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.3379    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    2.2972    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.2768    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    0.7895   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -2.1083   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.4433    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.1189   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7494   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -2.0411   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.0215   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.0906   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.6156    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.6393    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.7552    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.7966    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -0.1019   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758    0.8026    1.4041 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  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 16  5  1  0
 13  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 11 32  1  0
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 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
 20 44  1  0
 21 45  1  0
M  END

  Mrv1533004261505212D          

 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
    7.9534   -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
    8.2049   -3.1969    0.0000 O   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
  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  5 16  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  1  0  0  0  0
  2 17  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
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244190

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3

> <INCHI_KEY>
DILDHNKDVHLEQB-UHFFFAOYSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.860114015368744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-4,5,14-triol

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.4419360066666673

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072616959092134

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.670359586392454

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974157007265

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.8856

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-4,5,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257784
     RDKit          3D
(8R,9S,13S,14S,17R)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.3647    1.4243   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    0.6046   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    1.3715    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5349    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.1792    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.1970    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.3383    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.2116    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.3405    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -0.0040   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -0.0686   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.1416   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -1.0201   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.2339   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -1.9313   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.6055   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -0.7089   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -1.5868    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.0148    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    0.1950    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.2092    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    1.6697   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    0.8326   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.3917   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    0.8209    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    2.3940    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.1694   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.0416    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.3379    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    2.2972    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.2768    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    0.7895   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -2.1083   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.4433    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.1189   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7494   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -2.0411   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.0215   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.0906   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.6156    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.6393    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.7552    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.7966    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -0.1019   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758    0.8026    1.4041 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  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 16  5  1  0
 13  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 11 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
 20 44  1  0
 21 45  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-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  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   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    HMDB0257784
HETATM    1  C1  UNL     1      -2.365   1.424  -1.661  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.295   0.605  -0.393  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.654   1.371   0.721  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.171   1.535   0.472  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.441   0.179   0.395  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.905   0.197   0.195  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.674   1.338   0.209  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.027   1.212   0.009  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.842   2.341   0.015  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.653  -0.004  -0.206  1.00  0.00           C  
HETATM   11  O2  UNL     1       6.026  -0.069  -0.403  1.00  0.00           O  
HETATM   12  C10 UNL     1       3.864  -1.142  -0.217  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.517  -1.020  -0.018  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.621  -2.234  -0.023  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.488  -1.931  -0.968  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.143  -0.605  -0.766  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.637  -0.709  -0.659  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.097  -1.587   0.453  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.411  -1.015   0.939  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.684   0.195   0.064  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.315   1.209   0.774  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.326   1.670  -1.948  1.00  0.00           H  
HETATM   23  H2  UNL     1      -2.829   0.833  -2.454  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.878   2.392  -1.475  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.837   0.821   1.663  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.093   2.394   0.741  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.005   2.169  -0.397  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.243   2.042   1.381  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.249  -0.338   1.363  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.188   2.297   0.378  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.490   3.277   0.163  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.561   0.790  -0.386  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.297  -2.108  -0.379  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.236  -2.443   0.982  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.172  -3.119  -0.388  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.270  -2.749  -0.897  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.916  -2.041  -2.007  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.066   0.021  -1.680  1.00  0.00           H  
HETATM   39  H18 UNL     1      -2.012  -1.091  -1.631  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.410  -1.616   1.319  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.219  -2.639   0.119  1.00  0.00           H  
HETATM   42  H21 UNL     1      -3.390  -0.755   2.014  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.203  -1.797   0.818  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.267  -0.102  -0.839  1.00  0.00           H  
HETATM   45  H24 UNL     1      -4.976   0.803   1.404  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   10   10
CONECT    9   31
CONECT   10   11   12
CONECT   11   32
CONECT   12   13   13   33
CONECT   13   14
CONECT   14   15   34   35
CONECT   15   16   36   37
CONECT   16   17   38
CONECT   17   18   39
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   44
CONECT   21   45
END

HMDB0257784
     RDKit          3D
(8R,9S,13S,14S,17R)-13-Methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a...
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.3647    1.4243   -1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    0.6046   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542    1.3715    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5349    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412    0.1792    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.1970    0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.3383    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273    1.2116    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    2.3405    0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -0.0040   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0263   -0.0686   -0.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -1.1416   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -1.0201   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211   -2.2339   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883   -1.9313   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -0.6055   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -0.7089   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -1.5868    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -1.0148    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6835    0.1950    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3155    1.2092    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260    1.6697   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8289    0.8326   -2.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.3917   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    0.8209    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    2.3940    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    2.1694   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    2.0416    1.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -0.3379    1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    2.2972    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    3.2768    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5612    0.7895   -0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2965   -2.1083   -0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360   -2.4433    0.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -3.1189   -0.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -2.7494   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162   -2.0411   -2.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    0.0215   -1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -1.0906   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102   -1.6156    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.6393    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -0.7552    2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.7966    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667   -0.1019   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758    0.8026    1.4041 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  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 17  2  1  0
 20  2  1  0
 16  5  1  0
 13  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 11 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
 20 44  1  0
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5[10]-Estratriene-2,3-17 b-triol	Generator
1,3,5[10]-Estratriene-2,3-17 β-triol	Generator
2-Hydroxyestradiol	HMDB
2-Hydroxyestradiol, (17alpha)-isomer	HMDB
2-Hydroxyestradiol, 4-(14)C-labeled	HMDB
2-Hydroxyestradiol-17 alpha	HMDB
2-Hydroxyestradiol-17 beta	HMDB
2-Hydroxyestradiol-17 α	HMDB
2-Hydroxyestradiol-17 β	HMDB

Chemical Formula

C₁₈H₂₄O₃

Average Molecular Weight

288.387

Monoisotopic Molecular Weight

288.172544633

IUPAC Name

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-4,5,14-triol

Traditional Name

15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-triene-4,5,14-triol

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CCC2O

InChI Identifier

InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3

InChI Key

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

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

a small molecule (2-HYDROXY-ESTRADIOL )

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	3.39	ALOGPS
logP	3.44	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.67	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	81.89 m³·mol⁻¹	ChemAxon
Polarizability	32.86 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]-	203.825	30932474
DeepCCS	[M+Na]+	179.391	30932474
AllCCS	[M+H]+	171.8	32859911
AllCCS	[M+H-H2O]+	168.7	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.5	32859911
AllCCS	[M-H]-	173.1	32859911
AllCCS	[M+Na-2H]-	172.9	32859911
AllCCS	[M+HCOO]-	172.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3,5[10]-Estratriene-2,3-17 beta-triol	CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CCC2O	2900.9	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol	CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CCC2O	2900.9	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol	CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CCC2O	2988.4	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol	CC12CCC3C(CCC4=CC(O)=C(O)C=C34)C1CCC2O	2988.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TMS,isomer #3	CC12CCC3C4=CC(O)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C	2884.2	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TMS,isomer #3	CC12CCC3C4=CC(O)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C	2715.5	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TMS,isomer #3	CC12CCC3C4=CC(O)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C	3039.3	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O	2920.0	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O	2820.1	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O	3130.9	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #2	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	2907.2	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #2	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	2796.3	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #2	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	3029.6	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #3	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C	2875.3	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #3	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C	2793.6	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TMS,isomer #3	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C	3028.0	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,3TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	2873.1	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,3TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	2876.5	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,3TMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C	2943.1	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #1	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3148.7	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #1	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3028.7	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #1	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3327.7	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C4CCC3C1CCC2O	3123.5	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C4CCC3C1CCC2O	3023.4	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #2	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C4CCC3C1CCC2O	3325.9	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #3	CC12CCC3C4=CC(O)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3127.0	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #3	CC12CCC3C4=CC(O)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	2993.4	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,1TBDMS,isomer #3	CC12CCC3C4=CC(O)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3219.8	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3415.5	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3389.9	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O	3385.1	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #2	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3365.9	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #2	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3353.9	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #2	CC12CCC3C4=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3292.4	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #3	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3341.3	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #3	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3355.6	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,2TBDMS,isomer #3	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3290.5	Standard polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,3TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3545.6	Semi standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,3TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3648.3	Standard non polar	33892256
1,3,5[10]-Estratriene-2,3-17 beta-triol,3TBDMS,isomer #1	CC12CCC3C4=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C4CCC3C1CCC2O[Si](C)(C)C(C)(C)C	3278.5	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-2,3-17 beta-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0adr-2490000000-86ca36b5b03916980420	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3,5[10]-Estratriene-2,3-17 beta-triol 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-2,3-17 beta-triol 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-2,3-17 beta-triol 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-2,3-17 beta-triol GC-MS (TMS_1_2) - 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-2,3-17 beta-triol 10V, Positive-QTOF	splash10-000i-0090000000-32753f11018f82a62c9f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-2,3-17 beta-triol 20V, Positive-QTOF	splash10-00di-0690000000-9a19e51c0bac9eebed55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-2,3-17 beta-triol 40V, Positive-QTOF	splash10-01tc-1920000000-074778deaa1cd3e879ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-2,3-17 beta-triol 10V, Negative-QTOF	splash10-000i-0090000000-843a74fabb1d0eb512a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-2,3-17 beta-triol 20V, Negative-QTOF	splash10-000i-0090000000-a232e6ae0dc9d0942e5e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3,5[10]-Estratriene-2,3-17 beta-triol 40V, Negative-QTOF	splash10-004i-0090000000-30b3cc41b86e3d1b7ccb	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

9303

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9684

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-2,3-17 beta-triol (HMDB0244190)

MOL for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

3D MOL for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

3D SDF for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

3D-SDF for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

PDB for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

3D PDB for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

SMILES for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

INCHI for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

Structure for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

3D Structure for HMDB0244190 (1,3,5[10]-Estratriene-2,3-17 beta-triol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra