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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:37:46 UTC

Update Date

2022-11-23 22:06:01 UTC

HMDB ID

HMDB0251961

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Estradiol Benzoate

Description

14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl benzoate belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. 14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Estradiol benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 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


  Mrv1533004241511552D          

 28 32  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  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
  9 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0251961
     RDKit          3D
estradiol benzoate
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.5356    0.8931   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.0032   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.4241   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.7384   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.5503   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.2591   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.9876   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -1.1250   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -0.1027   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.2250   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -0.5951    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.8203    1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.7262    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778   -0.4807   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -0.5982   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5481   -0.9664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.2017    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -1.0929    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.1367   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.2925   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    2.5866   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    2.2216    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.4466   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.7422    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.2175    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.3855    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -1.2379    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.0963    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.3033   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.6002    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.4911   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    0.4222   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.3208   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.0964   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.5405   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    1.0885   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.8033   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -2.1010   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -0.1911   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -0.4120   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209   -1.0721    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0545   -1.4907    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -1.2990    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.9989   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    3.3581   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.8793   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    1.5774    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    3.1351    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.2353   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.5297    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.4931    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.2327    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -2.3669    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.4174    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -2.1571    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -0.1944    1.8083 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24  2  1  0
 27  2  1  0
 23  5  1  0
 20  6  1  0
 18 13  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
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END


  Mrv1533004241511552D          

 28 32  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  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
  9 23  1  0  0  0  0
  6 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251961

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C34)C1CCC2O

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

> <INCHI_KEY>
UYIFTLBWAOGQBI-UHFFFAOYSA-N

> <FORMULA>
C25H28O3

> <MOLECULAR_WEIGHT>
376.496

> <EXACT_MASS>
376.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73744078350411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl benzoate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
5.710502062666668

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839970966070586

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
109.72670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estradiol benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251961
     RDKit          3D
estradiol benzoate
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.5356    0.8931   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.0032   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.4241   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.7384   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.5503   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.2591   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.9876   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -1.1250   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -0.1027   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.2250   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -0.5951    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.8203    1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.7262    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778   -0.4807   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -0.5982   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5481   -0.9664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.2017    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -1.0929    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.1367   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.2925   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    2.5866   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    2.2216    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.4466   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.7422    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.2175    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.3855    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -1.2379    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.0963    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.3033   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.6002    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.4911   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    0.4222   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.3208   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.0964   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.5405   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    1.0885   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.8033   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -2.1010   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -0.1911   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -0.4120   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209   -1.0721    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0545   -1.4907    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -1.2990    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.9989   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    3.3581   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.8793   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    1.5774    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    3.1351    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.2353   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.5297    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.4931    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.2327    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -2.3669    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.4174    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -2.1571    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -0.1944    1.8083 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24  2  1  0
 27  2  1  0
 23  5  1  0
 20  6  1  0
 18 13  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
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 28 56  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.903  -3.435   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.782  -5.863   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24   27                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5    9                                                  
CONECT   24    6    2   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    2   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0251961
HETATM    1  C1  UNL     1       5.536   0.893  -0.170  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.324  -0.003  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.927  -0.424  -1.473  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.466  -0.738  -1.556  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.702   0.550  -1.350  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.260   0.259  -1.176  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.300  -0.988  -1.416  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.660  -1.125  -1.221  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.483  -0.103  -0.805  1.00  0.00           C  
HETATM   10  O1  UNL     1      -3.834  -0.225  -0.607  1.00  0.00           O  
HETATM   11  C10 UNL     1      -4.354  -0.595   0.629  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.572  -0.820   1.577  1.00  0.00           O  
HETATM   13  C11 UNL     1      -5.779  -0.726   0.845  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.678  -0.481  -0.197  1.00  0.00           C  
HETATM   15  C13 UNL     1      -8.042  -0.598  -0.019  1.00  0.00           C  
HETATM   16  C14 UNL     1      -8.548  -0.966   1.212  1.00  0.00           C  
HETATM   17  C15 UNL     1      -7.638  -1.202   2.220  1.00  0.00           C  
HETATM   18  C16 UNL     1      -6.286  -1.093   2.071  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.898   1.137  -0.570  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.550   1.293  -0.758  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.156   2.587  -0.523  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.285   2.222   0.451  1.00  0.00           C  
HETATM   23  C21 UNL     1       2.306   1.447  -0.341  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.219   0.742   0.636  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.514  -0.218   1.531  1.00  0.00           C  
HETATM   26  C24 UNL     1       3.431  -1.385   1.711  1.00  0.00           C  
HETATM   27  C25 UNL     1       4.562  -1.238   0.737  1.00  0.00           C  
HETATM   28  O3  UNL     1       5.807  -1.096   1.388  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.466   0.303  -0.339  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.616   1.600   0.673  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.396   1.491  -1.117  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.145   0.422  -2.140  1.00  0.00           H  
HETATM   33  H5  UNL     1       4.548  -1.321  -1.722  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.242  -1.096  -2.581  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.158  -1.541  -0.859  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.765   1.088  -2.345  1.00  0.00           H  
HETATM   37  H9  UNL     1       0.340  -1.803  -1.746  1.00  0.00           H  
HETATM   38  H10 UNL     1      -2.122  -2.101  -1.405  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.325  -0.191  -1.174  1.00  0.00           H  
HETATM   40  H12 UNL     1      -8.759  -0.412  -0.815  1.00  0.00           H  
HETATM   41  H13 UNL     1      -9.621  -1.072   1.400  1.00  0.00           H  
HETATM   42  H14 UNL     1      -8.054  -1.491   3.183  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.631  -1.299   2.928  1.00  0.00           H  
HETATM   44  H16 UNL     1      -2.464   1.999  -0.241  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.502   3.358  -0.093  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.608   2.879  -1.495  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.803   1.577   1.244  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.692   3.135   0.914  1.00  0.00           H  
HETATM   49  H21 UNL     1       2.960   2.235  -0.823  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.691   1.530   1.265  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.493  -0.493   1.195  1.00  0.00           H  
HETATM   52  H24 UNL     1       2.363   0.233   2.557  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.924  -2.367   1.575  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.889  -1.417   2.734  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.655  -2.157   0.124  1.00  0.00           H  
HETATM   56  H28 UNL     1       5.851  -0.194   1.808  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   24   27
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   23   36
CONECT    6    7    7   20
CONECT    7    8   37
CONECT    8    9    9   38
CONECT    9   10   19
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   14   18
CONECT   14   15   39
CONECT   15   16   16   40
CONECT   16   17   41
CONECT   17   18   18   42
CONECT   18   43
CONECT   19   20   20   44
CONECT   20   21
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   24   49
CONECT   24   25   50
CONECT   25   26   51   52
CONECT   26   27   53   54
CONECT   27   28   55
CONECT   28   56
END

HMDB0251961
     RDKit          3D
estradiol benzoate
 56 60  0  0  0  0  0  0  0  0999 V2000
    5.5356    0.8931   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.0032   -0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.4241   -1.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4665   -0.7384   -1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022    0.5503   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597    0.2591   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.9876   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6598   -1.1250   -1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -0.1027   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8344   -0.2250   -0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545   -0.5951    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.8203    1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7793   -0.7262    0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6778   -0.4807   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -0.5982   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5481   -0.9664    1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6378   -1.2017    2.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -1.0929    2.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    1.1367   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5499    1.2925   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    2.5866   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    2.2216    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.4466   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2186    0.7422    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.2175    1.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308   -1.3855    1.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -1.2379    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.0963    1.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.3033   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165    1.6002    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    1.4911   -1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1454    0.4222   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476   -1.3208   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416   -1.0964   -2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576   -1.5405   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7647    1.0885   -2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.8033   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -2.1010   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3247   -0.1911   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592   -0.4120   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6209   -1.0721    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0545   -1.4907    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6315   -1.2990    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    1.9989   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    3.3581   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    2.8793   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    1.5774    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    3.1351    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    2.2353   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    1.5297    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.4931    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.2327    2.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -2.3669    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8893   -1.4174    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6552   -2.1571    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509   -0.1944    1.8083 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24  2  1  0
 27  2  1  0
 23  5  1  0
 20  6  1  0
 18 13  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
 14 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 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
14-Hydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl benzoic acid	Generator
Ovasterol-b	Generator
Ovasterol-β	Generator

Chemical Formula

C₂₅H₂₈O₃

Average Molecular Weight

376.496

Monoisotopic Molecular Weight

376.203844762

IUPAC Name

14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl benzoate

Traditional Name

estradiol benzoate

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C34)C1CCC2O

InChI Identifier

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

InChI Key

UYIFTLBWAOGQBI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrane steroids

Alternative Parents

Substituents

Estrane-skeleton
Hydroxysteroid
17-hydroxysteroid
Phenanthrene
Benzoate ester
Tetralin
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
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	5.25	ALOGPS
logP	5.71	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.38	ChemAxon
pKa (Strongest Basic)	-0.88	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	42.74 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]-	224.848	30932474
DeepCCS	[M+Na]+	200.091	30932474
AllCCS	[M+H]+	196.1	32859911
AllCCS	[M+H-H2O]+	193.7	32859911
AllCCS	[M+NH4]+	198.4	32859911
AllCCS	[M+Na]+	199.0	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	191.9	32859911
AllCCS	[M+HCOO]-	191.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
estradiol benzoate	CC12CCC3C(CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C34)C1CCC2O	4150.2	Standard polar	33892256
estradiol benzoate	CC12CCC3C(CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C34)C1CCC2O	3149.7	Standard non polar	33892256
estradiol benzoate	CC12CCC3C(CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C34)C1CCC2O	3522.0	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 - Estradiol Benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1912000000-ff4e92741f5fdac049d8	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Estradiol Benzoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - 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 - Estradiol Benzoate 10V, Positive-QTOF	splash10-056r-0009000000-df2d247881aa014ddaea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol Benzoate 20V, Positive-QTOF	splash10-0a4i-1489000000-16656561a516d3ff8634	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol Benzoate 40V, Positive-QTOF	splash10-0a6u-3921000000-1cb0106bc3cb8c4b27eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol Benzoate 10V, Negative-QTOF	splash10-004i-0009000000-2b3235a6beec56b7bbf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol Benzoate 20V, Negative-QTOF	splash10-004i-1049000000-1d483d93309d71de975e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Estradiol Benzoate 40V, Negative-QTOF	splash10-004i-9224000000-90fb8b18b82990376cb4	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3262

PDB ID

Not Available

ChEBI ID

91653

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 Estradiol Benzoate (HMDB0251961)

MOL for HMDB0251961 (Estradiol Benzoate)

3D MOL for HMDB0251961 (Estradiol Benzoate)

3D SDF for HMDB0251961 (Estradiol Benzoate)

3D-SDF for HMDB0251961 (Estradiol Benzoate)

PDB for HMDB0251961 (Estradiol Benzoate)

3D PDB for HMDB0251961 (Estradiol Benzoate)

SMILES for HMDB0251961 (Estradiol Benzoate)

INCHI for HMDB0251961 (Estradiol Benzoate)

Structure for HMDB0251961 (Estradiol Benzoate)

3D Structure for HMDB0251961 (Estradiol Benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra