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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:59 UTC

Update Date

2021-09-26 23:04:17 UTC

HMDB ID

HMDB0251979

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estriol succinate

Description

Estriol succinate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a small amount of articles have been published on Estriol succinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Estriol succinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Estriol succinate 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

  Mrv1533004201500342D          

 35 38  0  0  0  0            999 V2000
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103   -1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -2.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.6658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -0.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -1.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917   -2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048   -3.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -4.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487   -4.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -6.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -4.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9924   -1.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358   -2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5648   -2.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8503   -0.7930    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
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  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 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
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 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0251979
     RDKit          3D
Estriol succinate
 67 70  0  0  0  0  0  0  0  0999 V2000
   -0.1908   -1.0191   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.9042   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.0568   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1596    0.0798    2.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4995    0.6304    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.8117   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    1.4827   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    0.2026   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.3223   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.4418   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8848   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.6918    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    2.2579    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.9962   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4155    1.0102    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.9015    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6259    2.5552   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.2988   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3200    1.8456   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7320    2.8489    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  6  1  0
  6  7  2  0
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 17 18  1  0
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 29 30  2  0
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 31 32  1  0
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 33 35  1  0
 16  2  1  0
 27  2  1  0
 15  5  1  0
 12  6  1  0
  1 36  1  0
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 35 67  1  0
M  END

  Mrv1533004201500342D          

 35 38  0  0  0  0            999 V2000
    4.1374   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2693   -0.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1653   -2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8063   -2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3847   -3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251979

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(O)=CC=C34)C1CC(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)

> <INCHI_KEY>
VBRVDDFOBZNCPF-UHFFFAOYSA-N

> <FORMULA>
C26H32O9

> <MOLECULAR_WEIGHT>
488.533

> <EXACT_MASS>
488.20463261

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
51.97347914282206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({14-[(3-carboxypropanoyl)oxy]-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl}oxy)-4-oxobutanoic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.2025740360000006

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.24217383610735

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6345410490858265

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4482892813396235

> <JCHEM_POLAR_SURFACE_AREA>
147.42999999999998

> <JCHEM_REFRACTIVITY>
121.35579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({14-[(3-carboxypropanoyl)oxy]-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl}oxy)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251979
     RDKit          3D
Estriol succinate
 67 70  0  0  0  0  0  0  0  0999 V2000
   -0.1908   -1.0191   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.9042   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.0568   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -2.1985   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -0.9666   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.6455   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   -1.6562    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.4288    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.1349    1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    0.0798    2.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.8989    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    0.6304    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.8117   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    1.4827   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    0.2026   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.3223   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.4418   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8848   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.6918    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    2.2579    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.9962   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    3.1242    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    4.6013    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    5.0655   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    4.5220   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    6.1024   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.5291    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -1.2713   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -2.0374    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -2.0648    1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.7674    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -3.5530    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896   -4.2316    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843   -3.6772    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266   -5.5546    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.6919   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.0346   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.3821   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -3.0224   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.8182    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -2.5297   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -3.0657   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -1.1346   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -2.6560    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -2.2300    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155    1.0102    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.9015    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    2.2818    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    2.5552   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.2988   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    1.4328   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -0.0066   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.2756    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    1.8456   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    2.3280   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.7924   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    2.9642    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    2.8489    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    4.8414    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    5.1256    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    5.9319   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.5991    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -3.3986   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -2.0117   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -4.3139    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -2.8824    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -6.0761    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 16  2  1  0
 27  2  1  0
 15  5  1  0
 12  6  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 27 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
M  END

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       7.723  -2.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.579  -3.164   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.103  -1.699   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.596  -1.379   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.566  -2.524   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.042  -3.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.011  -5.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.505  -4.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.029  -3.348   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.477  -3.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.953  -1.563   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.459  -1.243   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.077  -0.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.584  -0.739   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.060  -2.203   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.548  -4.308   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.318  -5.642   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.825  -5.322   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.969  -6.352   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.649  -7.859   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.793  -8.889   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.184  -8.335   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.864  -9.841   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.399 -10.317   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.079 -11.823   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.255  -9.286   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.986  -3.790   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.319  -3.020   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.653  -3.790   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.653  -5.330   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.987  -3.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.320  -3.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.654  -3.020   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.988  -3.790   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.654  -1.480   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   27                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9                                                  
CONECT   16    6    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18    2   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0251979
HETATM    1  C1  UNL     1      -0.191  -1.019  -2.063  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.349  -0.904  -0.683  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.161  -2.057  -0.195  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.385  -2.198  -1.067  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.191  -0.967  -1.254  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.198  -0.645  -0.267  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.924  -1.656   0.359  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.899  -1.429   1.311  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.177  -0.135   1.667  1.00  0.00           C  
HETATM   10  O1  UNL     1       7.160   0.080   2.628  1.00  0.00           O  
HETATM   11  C10 UNL     1       5.487   0.899   1.076  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.499   0.630   0.109  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.838   1.812  -0.466  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.084   1.483  -1.737  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.297   0.203  -1.571  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.246   0.322  -0.505  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.292   1.442  -0.671  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.072   0.885  -0.280  1.00  0.00           C  
HETATM   19  O2  UNL     1      -1.759   1.692   0.624  1.00  0.00           O  
HETATM   20  C18 UNL     1      -2.957   2.258   0.248  1.00  0.00           C  
HETATM   21  O3  UNL     1      -3.371   1.996  -0.934  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.806   3.124   1.055  1.00  0.00           C  
HETATM   23  C20 UNL     1      -3.574   4.601   0.869  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.779   5.066  -0.505  1.00  0.00           C  
HETATM   25  O4  UNL     1      -3.149   4.522  -1.475  1.00  0.00           O  
HETATM   26  O5  UNL     1      -4.651   6.102  -0.847  1.00  0.00           O  
HETATM   27  C22 UNL     1      -0.818  -0.529   0.216  1.00  0.00           C  
HETATM   28  O6  UNL     1      -1.953  -1.271  -0.202  1.00  0.00           O  
HETATM   29  C23 UNL     1      -2.740  -2.037   0.645  1.00  0.00           C  
HETATM   30  O7  UNL     1      -2.408  -2.065   1.844  1.00  0.00           O  
HETATM   31  C24 UNL     1      -3.907  -2.767   0.092  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.652  -3.553   1.132  1.00  0.00           C  
HETATM   33  C26 UNL     1      -5.790  -4.232   0.457  1.00  0.00           C  
HETATM   34  O8  UNL     1      -6.884  -3.677   0.203  1.00  0.00           O  
HETATM   35  O9  UNL     1      -5.627  -5.555   0.089  1.00  0.00           O  
HETATM   36  H1  UNL     1       0.304  -1.692  -2.749  1.00  0.00           H  
HETATM   37  H2  UNL     1      -0.256  -0.035  -2.583  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.259  -1.382  -1.995  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.639  -3.022  -0.214  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.482  -1.818   0.842  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.024  -2.530  -2.090  1.00  0.00           H  
HETATM   42  H7  UNL     1       2.939  -3.066  -0.707  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.758  -1.135  -2.231  1.00  0.00           H  
HETATM   44  H9  UNL     1       4.701  -2.656   0.063  1.00  0.00           H  
HETATM   45  H10 UNL     1       6.446  -2.230   1.780  1.00  0.00           H  
HETATM   46  H11 UNL     1       7.416   1.010   2.939  1.00  0.00           H  
HETATM   47  H12 UNL     1       5.734   1.901   1.381  1.00  0.00           H  
HETATM   48  H13 UNL     1       3.203   2.282   0.289  1.00  0.00           H  
HETATM   49  H14 UNL     1       4.626   2.555  -0.745  1.00  0.00           H  
HETATM   50  H15 UNL     1       2.360   2.299  -1.907  1.00  0.00           H  
HETATM   51  H16 UNL     1       3.735   1.433  -2.632  1.00  0.00           H  
HETATM   52  H17 UNL     1       1.797  -0.007  -2.532  1.00  0.00           H  
HETATM   53  H18 UNL     1       1.665   0.276   0.520  1.00  0.00           H  
HETATM   54  H19 UNL     1       0.320   1.846  -1.689  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.532   2.328  -0.010  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.619   0.792  -1.266  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.890   2.964   0.769  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.732   2.849   2.127  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.529   4.841   1.167  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.244   5.126   1.580  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.501   5.932  -1.376  1.00  0.00           H  
HETATM   62  H27 UNL     1      -0.594  -0.599   1.275  1.00  0.00           H  
HETATM   63  H28 UNL     1      -3.620  -3.399  -0.768  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.619  -2.012  -0.312  1.00  0.00           H  
HETATM   65  H30 UNL     1      -3.978  -4.314   1.608  1.00  0.00           H  
HETATM   66  H31 UNL     1      -5.113  -2.882   1.904  1.00  0.00           H  
HETATM   67  H32 UNL     1      -4.825  -6.076   0.357  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   16   27
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   15   43
CONECT    6    7    7   12
CONECT    7    8   44
CONECT    8    9    9   45
CONECT    9   10   11
CONECT   10   46
CONECT   11   12   12   47
CONECT   12   13
CONECT   13   14   48   49
CONECT   14   15   50   51
CONECT   15   16   52
CONECT   16   17   53
CONECT   17   18   54   55
CONECT   18   19   27   56
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   57   58
CONECT   23   24   59   60
CONECT   24   25   25   26
CONECT   26   61
CONECT   27   28   62
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   63   64
CONECT   32   33   65   66
CONECT   33   34   34   35
CONECT   35   67
END

HMDB0251979
     RDKit          3D
Estriol succinate
 67 70  0  0  0  0  0  0  0  0999 V2000
   -0.1908   -1.0191   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.9042   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -2.0568   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -2.1985   -1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -0.9666   -1.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.6455   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9236   -1.6562    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8987   -1.4288    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -0.1349    1.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1596    0.0798    2.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.8989    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    0.6304    0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    1.8117   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845    1.4827   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2967    0.2026   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457    0.3223   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    1.4418   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.8848   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588    1.6918    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    2.2579    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.9962   -0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8059    3.1242    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743    4.6013    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7787    5.0655   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    4.5220   -1.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506    6.1024   -0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -0.5291    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527   -1.2713   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7398   -2.0374    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082   -2.0648    1.8443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9069   -2.7674    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6519   -3.5530    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896   -4.2316    0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8843   -3.6772    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6266   -5.5546    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.6919   -2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564   -0.0346   -2.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -1.3821   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389   -3.0224   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -1.8182    0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238   -2.5297   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391   -3.0657   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -1.1346   -2.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -2.6560    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4456   -2.2300    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4155    1.0102    2.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336    1.9015    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    2.2818    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    2.5552   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    2.2988   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    1.4328   -2.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -0.0066   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    0.2756    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    1.8456   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    2.3280   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6195    0.7924   -1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8900    2.9642    0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    2.8489    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    4.8414    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2443    5.1256    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008    5.9319   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -0.5991    1.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -3.3986   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191   -2.0117   -0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9782   -4.3139    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130   -2.8824    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8252   -6.0761    0.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  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
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 16  2  1  0
 27  2  1  0
 15  5  1  0
 12  6  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  8 45  1  0
 10 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 26 61  1  0
 27 62  1  0
 31 63  1  0
 31 64  1  0
 32 65  1  0
 32 66  1  0
 35 67  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Estriol succinic acid	Generator
4-({14-[(3-carboxypropanoyl)oxy]-5-hydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-13-yl}oxy)-4-oxobutanoate	HMDB
4-({14-[(3-carboxypropanoyl)oxy]-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl}oxy)-4-oxobutanoate	HMDB

Chemical Formula

C₂₆H₃₂O₉

Average Molecular Weight

488.533

Monoisotopic Molecular Weight

488.20463261

IUPAC Name

4-({14-[(3-carboxypropanoyl)oxy]-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl}oxy)-4-oxobutanoic acid

Traditional Name

4-({14-[(3-carboxypropanoyl)oxy]-5-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-13-yl}oxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(O)=CC=C34)C1CC(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C26H32O9/c1-26-11-10-17-16-5-3-15(27)12-14(16)2-4-18(17)19(26)13-20(34-23(32)8-6-21(28)29)25(26)35-24(33)9-7-22(30)31/h3,5,12,17-20,25,27H,2,4,6-11,13H2,1H3,(H,28,29)(H,30,31)

InChI Key

VBRVDDFOBZNCPF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrogen-skeleton
3-hydroxysteroid
Estrane-skeleton
Hydroxysteroid
Phenanthrene
Tetracarboxylic acid or derivatives
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.67	ALOGPS
logP	3.2	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	121.36 m³·mol⁻¹	ChemAxon
Polarizability	51.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	245.292	30932474
DeepCCS	[M+Na]+	220.571	30932474
AllCCS	[M+H]+	212.3	32859911
AllCCS	[M+H-H2O]+	210.8	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.1	32859911
AllCCS	[M-H]-	207.4	32859911
AllCCS	[M+Na-2H]-	208.6	32859911
AllCCS	[M+HCOO]-	210.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Estriol succinate	CC12CCC3C(CCC4=CC(O)=CC=C34)C1CC(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O	5122.5	Standard polar	33892256
Estriol succinate	CC12CCC3C(CCC4=CC(O)=CC=C34)C1CC(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O	3492.3	Standard non polar	33892256
Estriol succinate	CC12CCC3C(CCC4=CC(O)=CC=C34)C1CC(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O	4122.9	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 - Estriol succinate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-8597200000-59506ff6e366011a2acf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estriol succinate GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-04	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 - Estriol succinate 10V, Positive-QTOF	splash10-0fe0-0096600000-85e0d93f11f0c8baf571	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol succinate 20V, Positive-QTOF	splash10-0udi-2093100000-6e50d3f70c69c497b2c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol succinate 40V, Positive-QTOF	splash10-0592-9241000000-56cf591c074b33a68df9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol succinate 10V, Negative-QTOF	splash10-014i-3019400000-94dcac92973e4d7c93d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol succinate 20V, Negative-QTOF	splash10-0ab9-9023100000-4c3849697ea2ee3e1f18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estriol succinate 40V, Negative-QTOF	splash10-0a4i-9001000000-7b252a20675ec16c7841	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

11318092

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estriol succinate

METLIN ID

Not Available

PubChem Compound

13066304

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 Estriol succinate (HMDB0251979)

MOL for HMDB0251979 (Estriol succinate)

3D MOL for HMDB0251979 (Estriol succinate)

3D SDF for HMDB0251979 (Estriol succinate)

3D-SDF for HMDB0251979 (Estriol succinate)

PDB for HMDB0251979 (Estriol succinate)

3D PDB for HMDB0251979 (Estriol succinate)

SMILES for HMDB0251979 (Estriol succinate)

INCHI for HMDB0251979 (Estriol succinate)

Structure for HMDB0251979 (Estriol succinate)

3D Structure for HMDB0251979 (Estriol succinate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra