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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:38:10 UTC

Update Date

2021-09-26 23:04:16 UTC

HMDB ID

HMDB0251967

Secondary Accession Numbers

None

Metabolite Identification

Common Name

17beta-Estradiol benzoate

Description

17beta-Estradiol benzoate, also known as 17b-estradiol benzoic acid, 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 significant number of articles have been published on 17beta-Estradiol benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 17beta-estradiol benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 17beta-Estradiol benzoate 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


  Mrv1652309112111382D          

 28 32  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
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    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
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0251967
     RDKit          3D
17beta-Estradiol benzoate
 56 60  0  0  0  0  0  0  0  0999 V2000
    0.7382    0.8035    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.3520   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.0295   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.2068   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    0.3800   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    0.6220   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    1.7128   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    1.9908   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    1.1659   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    1.4623   -1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    0.0827   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -0.1839    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -1.3960    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.8637    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.7518    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.3438    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -1.8975    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -2.1973    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -1.2286   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.4709    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.4137   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.0522   -1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    0.4003   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    1.1278    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    1.9065    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    1.9627    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    1.2433   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    0.4737   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.7947    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.8104    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.7808    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.9389   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.7832   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    1.1547   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.5957   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.3109    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    2.3900   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    2.8415   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0662    2.0585   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -0.5657    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -1.2316    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -2.1917    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.2847   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -2.6467    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.3548    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.1508   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -1.1506    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -2.7893    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.2253    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -2.1154    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.7537   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.0837    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    2.4431    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    2.5745    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    1.3090   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.0706   -1.9970 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16  2  1  0
 28 23  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END


  Mrv1652309112111382D          

 28 32  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
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066   -2.0955    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
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251967

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3

> <INCHI_KEY>
AAGOOGMSOHOVSE-UHFFFAOYSA-N

> <FORMULA>
C25H28O3

> <MOLECULAR_WEIGHT>
376.496

> <EXACT_MASS>
376.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.52790067838948

> <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 benzoate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
6.240801177000001

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060684945709

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448288518235242

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.72670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 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 benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251967
     RDKit          3D
17beta-Estradiol benzoate
 56 60  0  0  0  0  0  0  0  0999 V2000
    0.7382    0.8035    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.3520   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.0295   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.2068   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    0.3800   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    0.6220   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    1.7128   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    1.9908   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    1.1659   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    1.4623   -1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    0.0827   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -0.1839    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -1.3960    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.8637    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.7518    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.3438    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -1.8975    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -2.1973    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -1.2286   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.4709    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.4137   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.0522   -1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    0.4003   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    1.1278    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    1.9065    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    1.9627    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    1.2433   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    0.4737   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.7947    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.8104    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.7808    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.9389   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.7832   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    1.1547   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.5957   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.3109    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    2.3900   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    2.8415   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0662    2.0585   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -0.5657    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -1.2316    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -2.1917    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.2847   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -2.6467    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.3548    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.1508   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -1.1506    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -2.7893    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.2253    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -2.1154    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.7537   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.0837    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    2.4431    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    2.5745    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    1.3090   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.0706   -1.9970 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16  2  1  0
 28 23  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  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      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.717  -5.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.772  -3.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   28  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   23                                                  
CONECT    6    5    7   20                                                  
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   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    6   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22    5   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0251967
HETATM    1  C1  UNL     1       0.738   0.804   0.838  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.499  -0.352  -0.078  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.069   0.029  -1.450  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.425   0.207  -1.560  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.095   0.380  -0.221  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.540   0.622  -0.469  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.925   1.713  -1.220  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.258   1.991  -1.485  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.245   1.166  -0.992  1.00  0.00           C  
HETATM   10  O1  UNL     1      -7.592   1.462  -1.269  1.00  0.00           O  
HETATM   11  C10 UNL     1      -5.878   0.083  -0.246  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.550  -0.184   0.010  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.270  -1.396   0.837  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.876  -1.864   0.553  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.851  -0.752   0.720  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.509  -1.344   0.456  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.188  -1.898   1.649  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.562  -2.197   1.072  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.759  -1.229  -0.079  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.913  -0.471   0.197  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.012  -0.414  -0.630  1.00  0.00           C  
HETATM   22  O3  UNL     1       4.027  -1.052  -1.691  1.00  0.00           O  
HETATM   23  C20 UNL     1       5.162   0.400  -0.258  1.00  0.00           C  
HETATM   24  C21 UNL     1       5.172   1.128   0.928  1.00  0.00           C  
HETATM   25  C22 UNL     1       6.257   1.906   1.296  1.00  0.00           C  
HETATM   26  C23 UNL     1       7.360   1.963   0.463  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.346   1.243  -0.706  1.00  0.00           C  
HETATM   28  C25 UNL     1       6.273   0.474  -1.070  1.00  0.00           C  
HETATM   29  H1  UNL     1       0.101   0.795   1.751  1.00  0.00           H  
HETATM   30  H2  UNL     1       1.791   0.810   1.222  1.00  0.00           H  
HETATM   31  H3  UNL     1       0.646   1.781   0.281  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.624   0.939  -1.805  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.364  -0.783  -2.146  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.599   1.155  -2.126  1.00  0.00           H  
HETATM   35  H7  UNL     1      -1.910  -0.596  -2.145  1.00  0.00           H  
HETATM   36  H8  UNL     1      -1.707   1.311   0.259  1.00  0.00           H  
HETATM   37  H9  UNL     1      -3.199   2.390  -1.630  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.573   2.842  -2.072  1.00  0.00           H  
HETATM   39  H11 UNL     1      -8.066   2.059  -0.608  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.671  -0.566   0.140  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.406  -1.232   1.906  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.963  -2.192   0.458  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.741  -2.285  -0.456  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.592  -2.647   1.314  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.921  -0.355   1.771  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.584  -2.151  -0.305  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.346  -1.151   2.450  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.294  -2.789   2.083  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.518  -3.225   0.628  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.361  -2.115   1.834  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.884  -1.754  -1.046  1.00  0.00           H  
HETATM   52  H24 UNL     1       4.312   1.084   1.577  1.00  0.00           H  
HETATM   53  H25 UNL     1       6.203   2.443   2.223  1.00  0.00           H  
HETATM   54  H26 UNL     1       8.204   2.574   0.760  1.00  0.00           H  
HETATM   55  H27 UNL     1       8.234   1.309  -1.343  1.00  0.00           H  
HETATM   56  H28 UNL     1       6.313  -0.071  -1.997  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   16   19
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   15   36
CONECT    6    7    7   12
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   11
CONECT   10   39
CONECT   11   12   12   40
CONECT   12   13
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45
CONECT   16   17   46
CONECT   17   18   47   48
CONECT   18   19   49   50
CONECT   19   20   51
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25   52
CONECT   25   26   26   53
CONECT   26   27   54
CONECT   27   28   28   55
CONECT   28   56
END

HMDB0251967
     RDKit          3D
17beta-Estradiol benzoate
 56 60  0  0  0  0  0  0  0  0999 V2000
    0.7382    0.8035    0.8375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -0.3520   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686    0.0295   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.2068   -1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948    0.3800   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    0.6220   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255    1.7128   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    1.9908   -1.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2447    1.1659   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    1.4623   -1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8776    0.0827   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -0.1839    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2697   -1.3960    0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -1.8637    0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -0.7518    0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -1.3438    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879   -1.8975    1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5624   -2.1973    1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7594   -1.2286   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133   -0.4709    0.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121   -0.4137   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0270   -1.0522   -1.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    0.4003   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    1.1278    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    1.9065    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602    1.9627    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3457    1.2433   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2732    0.4737   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    0.7947    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.8104    1.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.7808    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    0.9389   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.7832   -2.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    1.1547   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101   -0.5957   -2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    1.3109    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    2.3900   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5734    2.8415   -2.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0662    2.0585   -0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711   -0.5657    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -1.2316    1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629   -2.1917    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -2.2847   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5923   -2.6467    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9209   -0.3548    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -2.1508   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463   -1.1506    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -2.7893    2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.2253    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -2.1154    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.7537   -1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115    1.0837    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    2.4431    2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2042    2.5745    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2341    1.3090   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.0706   -1.9970 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  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 16  2  1  0
 28 23  1  0
 19  2  1  0
 15  5  1  0
 12  6  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 10 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 24 52  1  0
 25 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17b-Estradiol benzoate	Generator
17b-Estradiol benzoic acid	Generator
17beta-Estradiol benzoic acid	Generator
17Β-estradiol benzoate	Generator
17Β-estradiol benzoic acid	Generator

Chemical Formula

C₂₅H₂₈O₃

Average Molecular Weight

376.496

Monoisotopic Molecular Weight

376.203844762

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3

InChI Key

AAGOOGMSOHOVSE-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
Benzoate ester
Tetralin
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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)

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	5.58	ALOGPS
logP	6.24	ChemAxon
logS	-6.3	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	3	ChemAxon
Refractivity	109.73 m³·mol⁻¹	ChemAxon
Polarizability	43.53 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]-	229.547	30932474
DeepCCS	[M+Na]+	205.737	30932474
AllCCS	[M+H]+	196.8	32859911
AllCCS	[M+H-H2O]+	194.4	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.7	32859911
AllCCS	[M-H]-	192.6	32859911
AllCCS	[M+Na-2H]-	192.4	32859911
AllCCS	[M+HCOO]-	192.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17beta-Estradiol benzoate	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)C1=CC=CC=C1	3977.0	Standard polar	33892256
17beta-Estradiol benzoate	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)C1=CC=CC=C1	3066.0	Standard non polar	33892256
17beta-Estradiol benzoate	CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2OC(=O)C1=CC=CC=C1	3517.8	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 - 17beta-Estradiol benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1891000000-d438494960532d1dd68b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17beta-Estradiol benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17beta-Estradiol benzoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17beta-Estradiol benzoate GC-MS (TBDMS_1_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 - 17beta-Estradiol benzoate 10V, Positive-QTOF	splash10-0a4i-0093000000-908c14198d3d8987f231	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol benzoate 20V, Positive-QTOF	splash10-0a4i-0391000000-3ca6411aac22781c0676	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol benzoate 40V, Positive-QTOF	splash10-05di-2890000000-417424cdecdd150b19c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol benzoate 10V, Negative-QTOF	splash10-004i-0009000000-002ab41b82db3c05e4c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol benzoate 20V, Negative-QTOF	splash10-004i-9312000000-1215d0285aff58e37f23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17beta-Estradiol benzoate 40V, Negative-QTOF	splash10-004i-9100000000-7767671f590d5641fd8f	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

450888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

516815

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 17beta-Estradiol benzoate (HMDB0251967)

MOL for HMDB0251967 (17beta-Estradiol benzoate)

3D MOL for HMDB0251967 (17beta-Estradiol benzoate)

3D SDF for HMDB0251967 (17beta-Estradiol benzoate)

3D-SDF for HMDB0251967 (17beta-Estradiol benzoate)

PDB for HMDB0251967 (17beta-Estradiol benzoate)

3D PDB for HMDB0251967 (17beta-Estradiol benzoate)

SMILES for HMDB0251967 (17beta-Estradiol benzoate)

INCHI for HMDB0251967 (17beta-Estradiol benzoate)

Structure for HMDB0251967 (17beta-Estradiol benzoate)

3D Structure for HMDB0251967 (17beta-Estradiol benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra