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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 02:49:02 UTC

HMDB ID

HMDB0000431

Secondary Accession Numbers

HMDB00431

Metabolite Identification

Common Name

16,17-Epiestriol

Description

16,17-Epiestriol, also known as trans-estriol, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thus, 16,17-epiestriol is considered to be a steroid. Based on a literature review very few articles have been published on 16,17-Epiestriol.

Structure

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

HMDB0000431
     RDKit          3D
16,17-Epiestriol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.3112   -1.5893    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.5242   -0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2608   -1.0878   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.8625   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    0.1516   -0.8092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1845   -0.0513   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.4309   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6484   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.4809   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.6867    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.0965    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.1217    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.5312    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.2561    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.2832    0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3817    0.7109    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3884    1.1384    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.8970    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6309    0.2484    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.1149   -0.9870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1537    1.0711   -1.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.2041    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.2982   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2199    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -0.7262   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -2.2047   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -0.5729   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -1.8197   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.1730   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -0.5764   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.9447   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    0.1331   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.0212    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.2424    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.3659    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    2.1002    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.6143    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.6804    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    1.4611   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.6724    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    2.2478    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    1.8915   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.9068    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.6259   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.7090   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  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
 18 20  1  0
 20 21  1  0
 16  2  1  0
 20  2  1  0
 15  5  1  0
 12  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  6
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  6
 21 45  1  0
M  END

16,17-Epiestriol.mol
  Mrv0541 02231218312D          

 24 27  0  0  0  0            999 V2000
   -2.4762   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8808    0.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
  1 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  6  0  0  0
 17 22  1  6  0  0  0
  8 23  1  1  0  0  0
  9 24  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000431

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18+/m1/s1

> <INCHI_KEY>
PROQIPRRNZUXQM-LMMHAMTPSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94814703986531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6240954646046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.26619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,17-epiestriol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000431
     RDKit          3D
16,17-Epiestriol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.3112   -1.5893    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.5242   -0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2608   -1.0878   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.8625   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    0.1516   -0.8092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1845   -0.0513   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.4309   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6484   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.4809   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.6867    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.0965    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.1217    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.5312    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.2561    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.2832    0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3817    0.7109    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3884    1.1384    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.8970    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6309    0.2484    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.1149   -0.9870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1537    1.0711   -1.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.2041    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.2982   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2199    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -0.7262   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -2.2047   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -0.5729   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -1.8197   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.1730   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -0.5764   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.9447   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    0.1331   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.0212    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.2424    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.3659    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    2.1002    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.6143    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.6804    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    1.4611   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.6724    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    2.2478    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    1.8915   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.9068    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.6259   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.7090   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  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
 18 20  1  0
 20 21  1  0
 16  2  1  0
 20  2  1  0
 15  5  1  0
 12  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  6
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  6
 21 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 16,17-Epiestriol.mol                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.622  -2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.622  -0.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.289  -0.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.289  -3.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.955  -2.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.621  -3.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.713  -2.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713  -0.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.046  -0.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.511  -0.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.416   0.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.511   1.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.046   1.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.046   2.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.713   2.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.621   1.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.621  -0.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.955  -0.970   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.956  -3.280   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.956   0.570   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.987   3.280   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      -0.621  -1.740   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.713   0.570   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.046  -1.740   0.000  0.00  0.00           H+0
CONECT    1    2    4   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2   18                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   23                                             
CONECT    9    8   10   13   24                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12    9   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   18   22                                             
CONECT   18   17    3    5                                                  
CONECT   19    1                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   17                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0000431
HETATM    1  C1  UNL     1      -2.311  -1.589   0.418  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.036  -0.524  -0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.261  -1.088  -1.726  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.192  -0.863  -1.736  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.748   0.152  -0.809  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.184  -0.051  -0.524  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.993  -0.431  -1.573  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.343  -0.648  -1.427  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.910  -0.481  -0.185  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.273  -0.687   0.025  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.097  -0.096   0.881  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.730   0.122   0.724  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.914   0.531   1.903  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.677   1.256   1.358  1.00  0.00           C  
HETATM   15  C14 UNL     1      -0.057   0.283   0.492  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.382   0.711   0.024  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.388   1.138   0.996  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.699   0.897   0.266  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.631   0.248   1.048  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.346   0.115  -0.987  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.154   1.071  -1.991  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.414  -2.204   0.650  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.045  -2.298  -0.049  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.787  -1.220   1.333  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.737  -0.726  -2.687  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.441  -2.205  -1.775  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.509  -0.573  -2.781  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.769  -1.820  -1.557  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.666   1.173  -1.275  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.582  -0.576  -2.581  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.977  -0.945  -2.242  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.868   0.133  -0.103  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.589   0.021   1.832  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.527   1.242   2.490  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.654  -0.366   2.466  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.038   2.100   0.745  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.046   1.614   2.193  1.00  0.00           H  
HETATM   38  H17 UNL     1      -0.107  -0.680   1.028  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.322   1.461  -0.803  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.358   0.672   1.984  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.272   2.248   1.176  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.158   1.891  -0.012  1.00  0.00           H  
HETATM   43  H22 UNL     1      -5.104   0.907   1.583  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.104  -0.626  -1.248  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.174   0.709  -2.886  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   16   20
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   15   29
CONECT    6    7    7   12
CONECT    7    8   30
CONECT    8    9    9   31
CONECT    9   10   11
CONECT   10   32
CONECT   11   12   12   33
CONECT   12   13
CONECT   13   14   34   35
CONECT   14   15   36   37
CONECT   15   16   38
CONECT   16   17   39
CONECT   17   18   40   41
CONECT   18   19   20   42
CONECT   19   43
CONECT   20   21   44
CONECT   21   45
END

HMDB0000431
     RDKit          3D
16,17-Epiestriol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.3112   -1.5893    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362   -0.5242   -0.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2608   -1.0878   -1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1919   -0.8625   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    0.1516   -0.8092 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1845   -0.0513   -0.5241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.4309   -1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6484   -1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103   -0.4809   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2726   -0.6867    0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0969   -0.0965    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    0.1217    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139    0.5312    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774    1.2561    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    0.2832    0.4923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3817    0.7109    0.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3884    1.1384    0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    0.8970    0.2659 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6309    0.2484    1.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.1149   -0.9870 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1537    1.0711   -1.9906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -2.2041    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0451   -2.2982   -0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7869   -1.2199    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -0.7262   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -2.2047   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5089   -0.5729   -2.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688   -1.8197   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    1.1730   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824   -0.5764   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.9447   -2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8684    0.1331   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895    0.0212    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268    1.2424    2.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.3659    2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    2.1002    0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    1.6143    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.6804    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3223    1.4611   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579    0.6724    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2718    2.2478    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1576    1.8915   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037    0.9068    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -0.6259   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1743    0.7090   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  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
 18 20  1  0
 20 21  1  0
 16  2  1  0
 20  2  1  0
 15  5  1  0
 12  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  6
  7 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  1
 16 39  1  6
 17 40  1  0
 17 41  1  0
 18 42  1  6
 19 43  1  0
 20 44  1  6
 21 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1617-Epiestriol	HMDB
16,17-Epi-estriol	HMDB
16b,17a-Estriol	HMDB
16b-Hydroxy-17a-estradiol	HMDB
Estra-1,3,5(10)-triene-3,16b,17a-triol	HMDB
trans-Estriol	HMDB

Chemical Formula

C₁₈H₂₄O₃

Average Molecular Weight

288.3814

Monoisotopic Molecular Weight

288.172544634

IUPAC Name

(1S,10R,11S,13S,14S,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,13,14-triol

Traditional Name

16,17-epiestriol

CAS Registry Number

793-89-5

SMILES

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

InChI Identifier

InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18+/m1/s1

InChI Key

PROQIPRRNZUXQM-LMMHAMTPSA-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
17-hydroxysteroid
16-hydroxysteroid
16-beta-hydroxysteroid
Hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
1,2-diol
Polyol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

C18 steroids (estrogens) and derivatives (LMST02010045 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000431)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000431)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000431)

Source

Endogenous

Endogenous (HMDB: HMDB0000431)

Animal

Animal (HMDB: HMDB0000431)

Exogenous

Food

Food (HMDB: HMDB0000431)

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: HMDB0000431)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000431)

Molecular messenger

Hormone (HMDB: HMDB0000431)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000431)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	766.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1000000 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	-1.456 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	2.54	ALOGPS
logP	2.67	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-3.2	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	81.27 m³·mol⁻¹	ChemAxon
Polarizability	32.95 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]+	169.11	31661259
DarkChem	[M-H]-	166.724	31661259
AllCCS	[M+H]+	171.749	32859911
AllCCS	[M-H]-	176.041	32859911
DeepCCS	[M-2H]-	213.733	30932474
DeepCCS	[M+Na]+	188.5	30932474
AllCCS	[M+H]+	171.7	32859911
AllCCS	[M+H-H2O]+	168.5	32859911
AllCCS	[M+NH4]+	174.7	32859911
AllCCS	[M+Na]+	175.6	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.9	32859911
AllCCS	[M+HCOO]-	175.8	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.	5.12 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9922 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.71 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2061.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	247.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	168.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	547.4 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	506.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	83.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	928.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	443.0 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	1377.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	316.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	300.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	156.9 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	79.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16,17-Epiestriol	[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	3943.9	Standard polar	33892256
16,17-Epiestriol	[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	2917.3	Standard non polar	33892256
16,17-Epiestriol	[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3	2941.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16,17-Epiestriol,1TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O	2789.2	Semi standard non polar	33892256
16,17-Epiestriol,1TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@H](O)[C@H]2O[Si](C)(C)C	2794.1	Semi standard non polar	33892256
16,17-Epiestriol,1TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@H](O)[C@H]2O	2771.9	Semi standard non polar	33892256
16,17-Epiestriol,2TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O	2842.9	Semi standard non polar	33892256
16,17-Epiestriol,2TMS,isomer #2	C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C	2782.1	Semi standard non polar	33892256
16,17-Epiestriol,2TMS,isomer #3	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@H](O)[C@H]2O[Si](C)(C)C	2842.9	Semi standard non polar	33892256
16,17-Epiestriol,3TMS,isomer #1	C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4CC[C@H]3[C@@H]1C[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C	2907.4	Semi standard non polar	33892256
16,17-Epiestriol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@@H]1O	3065.1	Semi standard non polar	33892256
16,17-Epiestriol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C	3081.3	Semi standard non polar	33892256
16,17-Epiestriol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](O)C[C@@H]12	3084.3	Semi standard non polar	33892256
16,17-Epiestriol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]12	3374.5	Semi standard non polar	33892256
16,17-Epiestriol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]2(C)[C@@H]1O[Si](C)(C)C(C)(C)C	3303.1	Semi standard non polar	33892256
16,17-Epiestriol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)C[C@@H]12	3391.4	Semi standard non polar	33892256
16,17-Epiestriol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]12	3664.8	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 - 16,17-Epiestriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-1590000000-cf2f42c37e3436edbcfa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (3 TMS) - 70eV, Positive	splash10-009i-2033900000-46c301a46b654b6c6bf3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16,17-Epiestriol 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 - 16,17-Epiestriol 10V, Positive-QTOF	splash10-000i-0090000000-11e0a31c4649eeadffb4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 20V, Positive-QTOF	splash10-0fki-0490000000-4179a69250f74019b4f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 40V, Positive-QTOF	splash10-0fvi-4970000000-09555c37e0926cc7a845	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 10V, Negative-QTOF	splash10-000i-0090000000-78e3342aed99bfff3970	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 20V, Negative-QTOF	splash10-000i-0090000000-66743ac1a583b78756a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 40V, Negative-QTOF	splash10-062l-0090000000-a38189a9216fbf580f8c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 10V, Positive-QTOF	splash10-000i-0090000000-1126a56061a8c854c755	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 20V, Positive-QTOF	splash10-0fga-0790000000-a1dba0b6195890b30d91	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 40V, Positive-QTOF	splash10-0a6v-3910000000-64d9abb8f215c1264e1f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 10V, Negative-QTOF	splash10-000i-0090000000-843a74fabb1d0eb512a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 20V, Negative-QTOF	splash10-00kr-0090000000-4e0854fb8be9cf34de97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16,17-Epiestriol 40V, Negative-QTOF	splash10-02br-0090000000-70686fa9219ae093945a	2021-09-24	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

FDB022041

KNApSAcK ID

Not Available

Chemspider ID

13628086

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

16β,17α-Epiestriol

METLIN ID

5420

PubChem Compound

21252247

PDB ID

Not Available

ChEBI ID

1150237

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1682491

References

Synthesis Reference

Breuer, H.; Pangels, Gerta. Isolation of 17-epiestriol and 16,17-epiestriol from the urine of pregnant women. Z. physiol. Chem. (1960), 322 177-83.

Material Safety Data Sheet (MSDS)

Not Available

General References

Pierrat G, Prost M, Lavoue G, Lumbroso C: [Use of an ion exchanger as a rapid means of extraction, applied to the determination of urinary estrogens and pregnanediol in pregnancy, using colorimetry or gas chromatography]. Ann Biol Clin (Paris). 1976;34(6):423-30. [PubMed:1030927 ]

Showing metabocard for 16,17-Epiestriol (HMDB0000431)

MOL for HMDB0000431 (16,17-Epiestriol)

3D MOL for HMDB0000431 (16,17-Epiestriol)

3D SDF for HMDB0000431 (16,17-Epiestriol)

3D-SDF for HMDB0000431 (16,17-Epiestriol)

PDB for HMDB0000431 (16,17-Epiestriol)

3D PDB for HMDB0000431 (16,17-Epiestriol)

SMILES for HMDB0000431 (16,17-Epiestriol)

INCHI for HMDB0000431 (16,17-Epiestriol)

Structure for HMDB0000431 (16,17-Epiestriol)

3D Structure for HMDB0000431 (16,17-Epiestriol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra