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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 02:49:00 UTC

HMDB ID

HMDB0000356

Secondary Accession Numbers

HMDB00356

Metabolite Identification

Common Name

17-Epiestriol

Description

17-Epiestriol, also known as 17alpha-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, 17-epiestriol is considered to be a steroid lipid molecule. 17-Epiestriol is a hydroxylated metabolite of estradiol or estrone that has a hydroxyl group at the C3-beta, 16-alpha, and 17-beta positions. Estriol is a major urinary estrogen. During pregnancy, a large amount of estriol is produced by the placenta. Isomers with inversion of the hydroxyl group or groups are called epiestriol.

Structure

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

HMDB0000356
     RDKit          3D
17-Epiestriol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.2095   -1.2212   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.1475   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721    1.0475   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.4628   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    0.5074   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1808    0.1466   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.2126   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.5349   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -0.4947   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -0.8079    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.1309    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    0.1830    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5907    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.2545    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.3743    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3735    0.1177    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3442   -0.7251    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.2249    0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499    0.5222    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6693   -0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2719    1.9603    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.9222   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -1.6913   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.1091   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    2.0558   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.0062   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    1.1182   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.5443   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    1.5532   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.2396   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.8243   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -1.0847   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.0938    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.6825    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.3668    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.1873    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -1.2549    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.4076    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.1499    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -0.6418    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.7770    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -1.0548    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.0635    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.5634   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.6516   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  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  1
  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  6
 16 39  1  1
 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

  Mrv1652309042017352D          

 24 27  0  0  0  0            999 V2000
10001.078110001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8009 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.364510000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6525 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2277 9999.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5133 9999.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5133 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2277 9998.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9386 9999.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9386 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6531 9998.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3676 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.365610001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651110000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6511 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3656 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.864810000.8671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.080210000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0801 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8648 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.349610000.1996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.119710001.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.174610000.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8  2  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 10  1  0  0  0  0
 16  4  1  6  0  0  0
 13 17  1  0  0  0  0
 17  3  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  6  0  0  0
 22 24  1  6  0  0  0
 17 20  1  0  0  0  0
 20  5  1  6  0  0  0
 14 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000356

> <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-PNVOZDDCSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.9515660071756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-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>
81.2662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,13,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000356
     RDKit          3D
17-Epiestriol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.2095   -1.2212   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.1475   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721    1.0475   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.4628   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    0.5074   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1808    0.1466   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.2126   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.5349   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -0.4947   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -0.8079    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.1309    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    0.1830    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5907    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.2545    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.3743    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3735    0.1177    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3442   -0.7251    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.2249    0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499    0.5222    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6693   -0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2719    1.9603    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.9222   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -1.6913   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.1091   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    2.0558   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.0062   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    1.1182   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.5443   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    1.5532   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.2396   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.8243   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -1.0847   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.0938    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.6825    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.3668    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.1873    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -1.2549    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.4076    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.1499    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -0.6418    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.7770    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -1.0548    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.0635    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.5634   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.6516   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  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  1
  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  6
 16 39  1  1
 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                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.6798669.359   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8660.6958663.167   0.000  0.00  0.00           O+0
HETATM    3  H   UNK     0    8667.3478667.029   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0    8666.0188664.726   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0    8668.6798664.726   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0    8663.3588666.255   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.0258665.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8662.0258663.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8663.3588663.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.6858665.485   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8664.6858663.945   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8666.0198663.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8667.3538663.945   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8667.3498668.579   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.0158667.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.0158666.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.3498665.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.1488668.285   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.6838667.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8668.6838666.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8670.1488665.793   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8671.0538667.039   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8670.6238669.750   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0    8672.5938667.039   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    8                                                            
CONECT    3   17                                                            
CONECT    4   16                                                            
CONECT    5   20                                                            
CONECT    6    7   10                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9    2                                                  
CONECT    9    8   11                                                       
CONECT   10   11    6   16                                                  
CONECT   11   10   12    9                                                  
CONECT   12   11   13                                                       
CONECT   13   12   17                                                       
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   10    4                                             
CONECT   17   16   13    3   20                                             
CONECT   18   19   22   23                                                  
CONECT   19   18   20   14    1                                             
CONECT   20   19   21   17    5                                             
CONECT   21   20   22                                                       
CONECT   22   18   21   24                                                  
CONECT   23   18                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0000356
HETATM    1  C1  UNL     1      -2.209  -1.221  -1.304  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.033   0.148  -0.734  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.272   1.048  -1.643  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.144   0.463  -1.759  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.761   0.507  -0.408  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.181   0.147  -0.367  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.899  -0.213  -1.495  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.239  -0.535  -1.338  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.827  -0.495  -0.089  1.00  0.00           C  
HETATM   10  O1  UNL     1       6.157  -0.808   0.110  1.00  0.00           O  
HETATM   11  C10 UNL     1       4.096  -0.131   1.048  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.781   0.183   0.879  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.878   0.591   2.010  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.643  -0.254   1.953  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.026  -0.374   0.599  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.374   0.118   0.652  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.344  -0.725   1.384  1.00  0.00           C  
HETATM   18  C17 UNL     1      -3.686  -0.225   0.889  1.00  0.00           C  
HETATM   19  O2  UNL     1      -4.250   0.522   1.922  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.381   0.669  -0.319  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.272   1.960   0.173  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.402  -1.922  -1.105  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.181  -1.691  -1.006  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.286  -1.109  -2.424  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.183   2.056  -1.230  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.735   1.006  -2.650  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.693   1.118  -2.430  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.098  -0.544  -2.199  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.657   1.553  -0.021  1.00  0.00           H  
HETATM   30  H9  UNL     1       2.425  -0.240  -2.467  1.00  0.00           H  
HETATM   31  H10 UNL     1       4.862  -0.824  -2.172  1.00  0.00           H  
HETATM   32  H11 UNL     1       6.787  -1.085  -0.630  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.538  -0.094   2.030  1.00  0.00           H  
HETATM   34  H13 UNL     1       1.664   1.683   1.959  1.00  0.00           H  
HETATM   35  H14 UNL     1       2.410   0.367   2.955  1.00  0.00           H  
HETATM   36  H15 UNL     1      -0.082   0.187   2.697  1.00  0.00           H  
HETATM   37  H16 UNL     1       0.896  -1.255   2.374  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.090  -1.408   0.187  1.00  0.00           H  
HETATM   39  H18 UNL     1      -1.395   1.150   1.023  1.00  0.00           H  
HETATM   40  H19 UNL     1      -2.255  -0.642   2.487  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.253  -1.777   1.034  1.00  0.00           H  
HETATM   42  H21 UNL     1      -4.364  -1.055   0.617  1.00  0.00           H  
HETATM   43  H22 UNL     1      -4.225  -0.064   2.726  1.00  0.00           H  
HETATM   44  H23 UNL     1      -4.146   0.563  -1.102  1.00  0.00           H  
HETATM   45  H24 UNL     1      -3.426   2.652  -0.509  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

HMDB0000356
     RDKit          3D
17-Epiestriol
 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.2095   -1.2212   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.1475   -0.7339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2721    1.0475   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    0.4628   -1.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    0.5074   -0.4080 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1808    0.1466   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.2126   -1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -0.5349   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -0.4947   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572   -0.8079    0.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0964   -0.1309    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    0.1830    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5907    2.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433   -0.2545    1.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -0.3743    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3735    0.1177    0.6520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3442   -0.7251    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862   -0.2249    0.8886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2499    0.5222    1.9223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3813    0.6693   -0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2719    1.9603    0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.9222   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -1.6913   -1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858   -1.1091   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826    2.0558   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346    1.0062   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    1.1182   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -0.5443   -2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    1.5532   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.2396   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.8243   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7873   -1.0847   -0.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380   -0.0938    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.6825    1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.3668    2.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.1873    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958   -1.2549    2.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.4076    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    1.1499    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -0.6418    2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -1.7770    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -1.0548    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2248   -0.0635    2.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.5634   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    2.6516   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  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  1
  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  6
 16 39  1  1
 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
(16alpha,17alpha)-Estra-1(10),2,4-triene-3,16,17-triol	ChEBI
(8R,9S,13S,14S,16R,17S)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol	ChEBI
1,3,5(10)-Estratriene-3,16alpha,17alpha-triol	ChEBI
16alpha,17alpha-Estriol	ChEBI
16alpha-Hydroxy-17alpha-estradiol	ChEBI
17alpha-Estriol	ChEBI
3,16alpha,17alpha-Trihydroxy-1,3,5(10)-estratriene	ChEBI
(16a,17a)-Estra-1(10),2,4-triene-3,16,17-triol	Generator
(16Α,17α)-estra-1(10),2,4-triene-3,16,17-triol	Generator
1,3,5(10)-Estratriene-3,16a,17a-triol	Generator
1,3,5(10)-Estratriene-3,16α,17α-triol	Generator
16a,17a-Estriol	Generator
16Α,17α-estriol	Generator
16a-Hydroxy-17a-estradiol	Generator
16Α-hydroxy-17α-estradiol	Generator
17a-Estriol	Generator
17Α-estriol	Generator
3,16a,17a-Trihydroxy-1,3,5(10)-estratriene	Generator
3,16Α,17α-trihydroxy-1,3,5(10)-estratriene	Generator
(16a,17a)-Estra-1,3,5(10)-triene-3,16,17-triol	HMDB
(16Α,17α)-estra-1,3,5(10)-triene-3,16,17-triol	HMDB
(16alpha,17alpha)-Estra-1,3,5(10)-triene-3,16,17-triol	HMDB
17-Epi-estriol	HMDB
17alpha-Epiestriol	HMDB
17Α-epiestriol	HMDB
Estra-1,3,5(10)-triene-3,16alpha,17alpha-triol	HMDB
Estra-1,3,5(10)-triene-3,16α,17α-triol	HMDB
17-Epiestriol	ChEMBL

Chemical Formula

C₁₈H₂₄O₃

Average Molecular Weight

288.3814

Monoisotopic Molecular Weight

288.172544634

IUPAC Name

(1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,13,14-triol

Traditional Name

(1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,13,14-triol

CAS Registry Number

1228-72-4

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-PNVOZDDCSA-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-alpha-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 (LMST02010049 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0000356)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000356)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000356)

Source

Exogenous

Exogenous (HMDB: HMDB0000356)

Food

Food (HMDB: HMDB0000356)

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)

Endogenous

Endogenous (HMDB: HMDB0000356)

Animal

Animal (HMDB: HMDB0000356)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000356)

Molecular messenger

Hormone (HMDB: HMDB0000356)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000356)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 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
DeepCCS	[M-2H]-	211.251	30932474
DeepCCS	[M+Na]+	186.042	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 Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
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
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
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
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
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
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
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
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
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
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
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
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
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
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
17-Epiestriol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(O)=CC=C4[C@H]3CC[C@]12C	3303.1	Semi standard non polar	33892256
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
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 - 17-Epiestriol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-1390000000-492aa66975c4e026b9d8	2017-09-07	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Epiestriol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - 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 - 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 - 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 - 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 - 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 - 17-Epiestriol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - 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 - 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 - 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 - 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 - 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 - 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 - 17-Epiestriol 10V, Positive-QTOF	splash10-000i-0190000000-b047d204e97271aa8a65	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 20V, Positive-QTOF	splash10-00dr-0490000000-c0c0bd8b1dc1381c06fa	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 40V, Positive-QTOF	splash10-0ufr-3950000000-b7180dbe548021fd7fc9	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 10V, Negative-QTOF	splash10-000i-0090000000-743915792d6f69593b2b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 20V, Negative-QTOF	splash10-000i-0090000000-8469d578b4631e8de995	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 40V, Negative-QTOF	splash10-02p0-0190000000-738399876b56d0e183d5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 10V, Positive-QTOF	splash10-000i-0090000000-1126a56061a8c854c755	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 20V, Positive-QTOF	splash10-0fga-0790000000-a1dba0b6195890b30d91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Epiestriol 40V, Positive-QTOF	splash10-0a6v-3910000000-64d9abb8f215c1264e1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 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 - 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 - 17-Epiestriol 40V, Negative-QTOF	splash10-02br-0090000000-70686fa9219ae093945a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

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

DB07702

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021978

KNApSAcK ID

Not Available

Chemspider ID

225189

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

17-epiestriol

METLIN ID

5345

PubChem Compound

256737

PDB ID

Not Available

ChEBI ID

42156

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Breuer, Heinz. Isolation of 17-epiestriol from the urine of pregnant women. Nature (London, United Kingdom) (1960), 185 613-14.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35. [PubMed:9812172 ]
Xu X, Veenstra TD, Fox SD, Roman JM, Issaq HJ, Falk R, Saavedra JE, Keefer LK, Ziegler RG: Measuring fifteen endogenous estrogens simultaneously in human urine by high-performance liquid chromatography-mass spectrometry. Anal Chem. 2005 Oct 15;77(20):6646-54. [PubMed:16223252 ]

Showing metabocard for 17-Epiestriol (HMDB0000356)

MOL for HMDB0000356 (17-Epiestriol)

3D MOL for HMDB0000356 (17-Epiestriol)

3D SDF for HMDB0000356 (17-Epiestriol)

3D-SDF for HMDB0000356 (17-Epiestriol)

PDB for HMDB0000356 (17-Epiestriol)

3D PDB for HMDB0000356 (17-Epiestriol)

SMILES for HMDB0000356 (17-Epiestriol)

INCHI for HMDB0000356 (17-Epiestriol)

Structure for HMDB0000356 (17-Epiestriol)

3D Structure for HMDB0000356 (17-Epiestriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra