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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:11:35 UTC

Update Date

2021-09-26 22:56:42 UTC

HMDB ID

HMDB0247180

Secondary Accession Numbers

None

Metabolite Identification

Common Name

17-Estradiol cyclooctyl acetate

Description

17-Estradiol cyclooctyl acetate 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 17-Estradiol cyclooctyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 17-estradiol cyclooctyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 17-Estradiol cyclooctyl acetate 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


  Mrv1652309112102112D          

 31 35  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1533   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3618   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6499   -2.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8517   -1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  6 23  1  0  0  0  0
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  5 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

HMDB0247180
     RDKit          3D
17-Estradiol cyclooctyl acetate
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.2318   -0.8227    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.3487    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0864    0.2685   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4201    1.3382    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4169    2.2172    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    1.1862    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    0.3955    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.2753    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.9145   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -0.6069    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -0.6590    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -1.6013    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432   -1.4476    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -1.5558   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.4178   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213    0.9207   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292    0.8902   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    0.7113   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1451   -1.0971   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8693    1.2559    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    3.2097    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    2.1833    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  2  1  0
 31 24  1  0
 19  2  1  0
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 31 70  1  0
 31 71  1  0
M  END


  Mrv1652309112102112D          

 31 35  0  0  0  0            999 V2000
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6432   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0247180

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)CC1CCCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3

> <INCHI_KEY>
CZCGBAHDFURTGU-UHFFFAOYSA-N

> <FORMULA>
C28H40O3

> <MOLECULAR_WEIGHT>
424.625

> <EXACT_MASS>
424.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48902736359671

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl 2-cyclooctylacetate

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
7.377867769333334

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060684990943

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518230446

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
124.0355

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl cyclooctylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247180
     RDKit          3D
17-Estradiol cyclooctyl acetate
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.2318   -0.8227    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.3487    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.0337   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.6761   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.2685   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.2289   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.7127   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052   -1.2019   -2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0665   -1.2134   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3795   -1.7039   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6130   -0.7312    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164   -0.2384    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    0.2585    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.2844    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.5854    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.3382    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    1.8893    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    2.2172    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    1.1862    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    0.3955    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.2753    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.9145   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -0.6069    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -0.6590    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -1.6013    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432   -1.4476    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -1.5558   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.4178   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213    0.9207   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292    0.8902   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    0.7113   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.7622    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -1.0828    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -0.6676    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    0.9095   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.6723   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.6160   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.9314   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    1.2426   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961   -0.7376   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710   -1.5825   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451   -1.0971   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2777   -0.7317    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    0.7882    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.5730    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    2.0373    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    1.7328    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.4049    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    2.1213   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    2.8614    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    1.2559    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    3.2097    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    2.1833    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.6981   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.2503    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445   -1.6339    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -1.0610   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -2.6377    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -1.5204    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663   -2.2895    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -0.5310    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -2.4850   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -1.6960   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260   -0.6411   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375   -0.4157   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    1.4460   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    1.5530   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.1095   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    1.8640   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543    0.8819    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    1.4936    0.1107 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  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16  2  1  0
 31 24  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.882  -1.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.988   0.157   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.267  -0.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.596  -0.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.086  -0.395   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.865  -1.724   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.475  -3.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.147  -3.993   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.657  -3.603   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23    6   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25    5   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0247180
HETATM    1  C1  UNL     1      -1.232  -0.823   1.098  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.334   0.349   0.166  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.691  -0.034  -1.236  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.044  -0.676  -1.270  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.086   0.268  -0.740  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.455  -0.229  -0.821  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.914  -0.713  -2.026  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.205  -1.202  -2.178  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.067  -1.213  -1.109  1.00  0.00           C  
HETATM   10  O1  UNL     1      -9.380  -1.704  -1.237  1.00  0.00           O  
HETATM   11  C10 UNL     1      -7.613  -0.731   0.098  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.316  -0.238   0.256  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.924   0.259   1.598  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.816   1.284   1.383  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.684   0.585   0.710  1.00  0.00           C  
HETATM   16  C15 UNL     1      -2.420   1.338   0.615  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.847   1.889   1.853  1.00  0.00           C  
HETATM   18  C17 UNL     1      -0.417   2.217   1.399  1.00  0.00           C  
HETATM   19  C18 UNL     1      -0.111   1.186   0.303  1.00  0.00           C  
HETATM   20  O2  UNL     1       0.936   0.395   0.791  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.170   0.275   0.170  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.343   0.914  -0.884  1.00  0.00           O  
HETATM   23  C20 UNL     1       3.157  -0.607   0.832  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.490  -0.659   0.116  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.391  -1.601   0.888  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.843  -1.448   0.569  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.056  -1.556  -0.905  1.00  0.00           C  
HETATM   28  C25 UNL     1       7.884  -0.418  -1.444  1.00  0.00           C  
HETATM   29  C26 UNL     1       7.221   0.921  -1.325  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.729   0.890  -1.378  1.00  0.00           C  
HETATM   31  C28 UNL     1       5.107   0.711  -0.012  1.00  0.00           C  
HETATM   32  H1  UNL     1      -1.654  -1.762   0.680  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.161  -1.083   1.348  1.00  0.00           H  
HETATM   34  H3  UNL     1      -1.727  -0.668   2.072  1.00  0.00           H  
HETATM   35  H4  UNL     1      -1.760   0.909  -1.827  1.00  0.00           H  
HETATM   36  H5  UNL     1      -0.934  -0.672  -1.728  1.00  0.00           H  
HETATM   37  H6  UNL     1      -3.125  -1.616  -0.724  1.00  0.00           H  
HETATM   38  H7  UNL     1      -3.250  -0.931  -2.351  1.00  0.00           H  
HETATM   39  H8  UNL     1      -3.952   1.243  -1.285  1.00  0.00           H  
HETATM   40  H9  UNL     1      -5.296  -0.738  -2.917  1.00  0.00           H  
HETATM   41  H10 UNL     1      -7.571  -1.583  -3.121  1.00  0.00           H  
HETATM   42  H11 UNL     1     -10.145  -1.097  -1.497  1.00  0.00           H  
HETATM   43  H12 UNL     1      -8.278  -0.732   0.955  1.00  0.00           H  
HETATM   44  H13 UNL     1      -6.742   0.788   2.102  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.492  -0.573   2.222  1.00  0.00           H  
HETATM   46  H15 UNL     1      -5.236   2.037   0.683  1.00  0.00           H  
HETATM   47  H16 UNL     1      -4.493   1.733   2.343  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.560  -0.405   1.194  1.00  0.00           H  
HETATM   49  H18 UNL     1      -2.459   2.121  -0.158  1.00  0.00           H  
HETATM   50  H19 UNL     1      -2.364   2.861   2.090  1.00  0.00           H  
HETATM   51  H20 UNL     1      -1.869   1.256   2.735  1.00  0.00           H  
HETATM   52  H21 UNL     1      -0.482   3.210   0.898  1.00  0.00           H  
HETATM   53  H22 UNL     1       0.298   2.183   2.216  1.00  0.00           H  
HETATM   54  H23 UNL     1       0.185   1.698  -0.643  1.00  0.00           H  
HETATM   55  H24 UNL     1       3.375  -0.250   1.884  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.744  -1.634   0.988  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.290  -1.061  -0.895  1.00  0.00           H  
HETATM   58  H27 UNL     1       5.095  -2.638   0.608  1.00  0.00           H  
HETATM   59  H28 UNL     1       5.193  -1.520   1.983  1.00  0.00           H  
HETATM   60  H29 UNL     1       7.366  -2.289   1.103  1.00  0.00           H  
HETATM   61  H30 UNL     1       7.300  -0.531   1.005  1.00  0.00           H  
HETATM   62  H31 UNL     1       7.663  -2.485  -1.116  1.00  0.00           H  
HETATM   63  H32 UNL     1       6.122  -1.696  -1.489  1.00  0.00           H  
HETATM   64  H33 UNL     1       8.126  -0.641  -2.512  1.00  0.00           H  
HETATM   65  H34 UNL     1       8.838  -0.416  -0.877  1.00  0.00           H  
HETATM   66  H35 UNL     1       7.573   1.446  -0.393  1.00  0.00           H  
HETATM   67  H36 UNL     1       7.626   1.553  -2.167  1.00  0.00           H  
HETATM   68  H37 UNL     1       5.389   0.110  -2.093  1.00  0.00           H  
HETATM   69  H38 UNL     1       5.403   1.864  -1.846  1.00  0.00           H  
HETATM   70  H39 UNL     1       5.854   0.882   0.796  1.00  0.00           H  
HETATM   71  H40 UNL     1       4.337   1.494   0.111  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   16   19
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   15   39
CONECT    6    7    7   12
CONECT    7    8   40
CONECT    8    9    9   41
CONECT    9   10   11
CONECT   10   42
CONECT   11   12   12   43
CONECT   12   13
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48
CONECT   16   17   49
CONECT   17   18   50   51
CONECT   18   19   52   53
CONECT   19   20   54
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   55   56
CONECT   24   25   31   57
CONECT   25   26   58   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   29   64   65
CONECT   29   30   66   67
CONECT   30   31   68   69
CONECT   31   70   71
END

HMDB0247180
     RDKit          3D
17-Estradiol cyclooctyl acetate
 71 75  0  0  0  0  0  0  0  0999 V2000
   -1.2318   -0.8227    1.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    0.3487    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -0.0337   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443   -0.6761   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    0.2685   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551   -0.2289   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141   -0.7127   -2.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2052   -1.2019   -2.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0665   -1.2134   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3795   -1.7039   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6130   -0.7312    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3164   -0.2384    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9242    0.2585    1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.2844    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.5854    0.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.3382    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    1.8893    1.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4169    2.2172    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    1.1862    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    0.3955    0.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.2753    0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    0.9145   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575   -0.6069    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901   -0.6590    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913   -1.6013    0.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8432   -1.4476    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -1.5558   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843   -0.4178   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213    0.9207   -1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292    0.8902   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1071    0.7113   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536   -1.7622    0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -1.0828    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -0.6676    2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7602    0.9095   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -0.6723   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1246   -1.6160   -0.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -0.9314   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9517    1.2426   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2961   -0.7376   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5710   -1.5825   -3.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1451   -1.0971   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2777   -0.7317    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7421    0.7882    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4921   -0.5730    2.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2363    2.0373    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4928    1.7328    2.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.4049    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    2.1213   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    2.8614    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8693    1.2559    2.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    3.2097    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    2.1833    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.6981   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -0.2503    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445   -1.6339    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2900   -1.0610   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0955   -2.6377    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   -1.5204    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663   -2.2895    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -0.5310    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6625   -2.4850   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -1.6960   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1260   -0.6411   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8375   -0.4157   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    1.4460   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6263    1.5530   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891    0.1095   -2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029    1.8640   -1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8543    0.8819    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370    1.4936    0.1107 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  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16  2  1  0
 31 24  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 11 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
 30 68  1  0
 30 69  1  0
 31 70  1  0
 31 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-Estradiol cyclooctyl acetic acid	Generator

Chemical Formula

C₂₈H₄₀O₃

Average Molecular Weight

424.625

Monoisotopic Molecular Weight

424.297745148

IUPAC Name

5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl 2-cyclooctylacetate

Traditional Name

5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl cyclooctylacetate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)CC1CCCCCCC1

InChI Identifier

InChI=1S/C28H40O3/c1-28-16-15-23-22-12-10-21(29)18-20(22)9-11-24(23)25(28)13-14-26(28)31-27(30)17-19-7-5-3-2-4-6-8-19/h10,12,18-19,23-26,29H,2-9,11,13-17H2,1H3

InChI Key

CZCGBAHDFURTGU-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
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	7.2	ALOGPS
logP	7.38	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.04 m³·mol⁻¹	ChemAxon
Polarizability	51.49 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	239.434	30932474
DeepCCS	[M+Na]+	214.662	30932474
AllCCS	[M+H]+	209.8	32859911
AllCCS	[M+H-H2O]+	207.9	32859911
AllCCS	[M+NH4]+	211.4	32859911
AllCCS	[M+Na]+	211.9	32859911
AllCCS	[M-H]-	195.2	32859911
AllCCS	[M+Na-2H]-	196.4	32859911
AllCCS	[M+HCOO]-	198.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	26.1341 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3702.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	719.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	310.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	315.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	747.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1249.0 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	1082.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	109.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2290.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	742.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2275.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	803.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	581.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	527.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	499.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17-Estradiol cyclooctyl acetate	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)CC1CCCCCCC1	3394.8	Standard polar	33892256
17-Estradiol cyclooctyl acetate	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)CC1CCCCCCC1	3610.9	Standard non polar	33892256
17-Estradiol cyclooctyl acetate	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)CC1CCCCCCC1	3681.9	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 - 17-Estradiol cyclooctyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-01t9-0972000000-7a9a6c59c379a5ea4f03	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Estradiol cyclooctyl acetate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Estradiol cyclooctyl acetate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17-Estradiol cyclooctyl acetate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Estradiol cyclooctyl acetate 10V, Positive-QTOF	splash10-056r-0840900000-706d6baeac826323ba4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Estradiol cyclooctyl acetate 20V, Positive-QTOF	splash10-0bvi-0950200000-fe2ff2d3ee5d7b5dc159	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Estradiol cyclooctyl acetate 40V, Positive-QTOF	splash10-08i0-0920000000-788de4787e355426f06b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Estradiol cyclooctyl acetate 10V, Negative-QTOF	splash10-00di-0000900000-7346f73b49b53dbc99cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Estradiol cyclooctyl acetate 20V, Negative-QTOF	splash10-0g4i-1910300000-0c05ea674df8d710759d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17-Estradiol cyclooctyl acetate 40V, Negative-QTOF	splash10-00kf-5902200000-6dc6a12f22f8236086e8	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

15624191

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21624946

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 17-Estradiol cyclooctyl acetate (HMDB0247180)

MOL for HMDB0247180 (17-Estradiol cyclooctyl acetate)

3D MOL for HMDB0247180 (17-Estradiol cyclooctyl acetate)

3D SDF for HMDB0247180 (17-Estradiol cyclooctyl acetate)

3D-SDF for HMDB0247180 (17-Estradiol cyclooctyl acetate)

PDB for HMDB0247180 (17-Estradiol cyclooctyl acetate)

3D PDB for HMDB0247180 (17-Estradiol cyclooctyl acetate)

SMILES for HMDB0247180 (17-Estradiol cyclooctyl acetate)

INCHI for HMDB0247180 (17-Estradiol cyclooctyl acetate)

Structure for HMDB0247180 (17-Estradiol cyclooctyl acetate)

3D Structure for HMDB0247180 (17-Estradiol cyclooctyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra