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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2022-09-09 20:13:05 UTC

Update Date

2022-09-22 18:34:45 UTC

HMDB ID

HMDB0341291

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Estradiol 3-benzoic acid

Description

17beta-estradiol 3-benzoate, also known as progynon b or 17-β-estradiol 3-benzoic acid, belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. 17beta-estradiol 3-benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

  Mrv0541 08221314162D          

 32 36  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  6  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 20 29  1  1  0  0  0
 21 30  1  6  0  0  0
 22 31  1  1  0  0  0
 23 32  1  1  0  0  0
M  END

  Mrv0541 08221314162D          

 32 36  0  0  1  0            999 V2000
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9799   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557    0.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19 10  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25  1  1  6  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  6  0  0  0
 27 24  2  0  0  0  0
 28 18  1  0  0  0  0
 28 24  1  0  0  0  0
 20 29  1  1  0  0  0
 21 30  1  6  0  0  0
 22 31  1  1  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0341291

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C4[C@@]3([H])CC[C@]12C

> <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/t20-,21-,22+,23+,25+/m1/s1

> <INCHI_KEY>
UYIFTLBWAOGQBI-BZDYCCQFSA-N

> <FORMULA>
C25H28O3

> <MOLECULAR_WEIGHT>
376.488

> <EXACT_MASS>
376.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
44.067266379447126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-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>
109.72669999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ostrin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-AUG-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-AUG-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   16                                                       
CONECT    6    4   16                                                       
CONECT    7    9   17                                                       
CONECT    8   10   18                                                       
CONECT    9    7   21                                                       
CONECT   10    8   19                                                       
CONECT   11   12   22                                                       
CONECT   12   11   23                                                       
CONECT   13   14   20                                                       
CONECT   14   13   25                                                       
CONECT   15   17   18                                                       
CONECT   16    5    6   24                                                  
CONECT   17    7   15   19                                                  
CONECT   18    8   15   28                                                  
CONECT   19   10   17   20                                                  
CONECT   20   13   19   21   29                                             
CONECT   21    9   20   22   30                                             
CONECT   22   11   21   25   31                                             
CONECT   23   12   25   26   32                                             
CONECT   24   16   27   28                                                  
CONECT   25    1   14   22   23                                             
CONECT   26   23                                                            
CONECT   27   24                                                            
CONECT   28   18   24                                                       
CONECT   29   20                                                            
CONECT   30   21                                                            
CONECT   31   22                                                            
CONECT   32   23                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17-beta-Estradiol 3-benzoate	ChEBI
17beta-Estradiol monobenzoate	ChEBI
Agofollin depot	ChEBI
Benovocylin	ChEBI
Benzo-gynoestryl	ChEBI
Benzoate d'estradiol	ChEBI
Benzoato de estradiol	ChEBI
Benztrone	ChEBI
beta-Estradiol 3-benzoate	ChEBI
Estra-1,3,5(10)-triene-3,17beta-diol 3-benzoate	ChEBI
Estradiol benzoate	ChEBI
Estradiol monobenzoate	ChEBI
Estradioli benzoas	ChEBI
Estrogin	ChEBI
Folone	ChEBI
Mesalin	ChEBI
Oestradiol 3-benzoate	ChEBI
Oestradiol benzoate	ChEBI
Oestradiol monobenzoate	ChEBI
Ovahormon	ChEBI
Ovasterol-b	ChEBI
Primogyn b	ChEBI
Progynon b	ChEBI
Progynon benzoate	ChEBI
17-b-Estradiol 3-benzoate	Generator
17-b-Estradiol 3-benzoic acid	Generator
17-beta-Estradiol 3-benzoic acid	Generator
17-Β-estradiol 3-benzoate	Generator
17-Β-estradiol 3-benzoic acid	Generator
17b-Estradiol monobenzoate	Generator
17b-Estradiol monobenzoic acid	Generator
17beta-Estradiol monobenzoic acid	Generator
17Β-estradiol monobenzoate	Generator
17Β-estradiol monobenzoic acid	Generator
Benzoic acid d'estradiol	Generator
b-Estradiol 3-benzoate	Generator
b-Estradiol 3-benzoic acid	Generator
beta-Estradiol 3-benzoic acid	Generator
Β-estradiol 3-benzoate	Generator
Β-estradiol 3-benzoic acid	Generator
Estra-1,3,5(10)-triene-3,17b-diol 3-benzoate	Generator
Estra-1,3,5(10)-triene-3,17b-diol 3-benzoic acid	Generator
Estra-1,3,5(10)-triene-3,17beta-diol 3-benzoic acid	Generator
Estra-1,3,5(10)-triene-3,17β-diol 3-benzoate	Generator
Estra-1,3,5(10)-triene-3,17β-diol 3-benzoic acid	Generator
Estradiol benzoic acid	Generator
Estradiol monobenzoic acid	Generator
Oestradiol 3-benzoic acid	Generator
Oestradiol benzoic acid	Generator
Oestradiol monobenzoic acid	Generator
Progynon benzoic acid	Generator
17b-Estradiol 3-benzoate	Generator
17b-Estradiol 3-benzoic acid	Generator
17beta-Estradiol 3-benzoic acid	Generator
17Β-estradiol 3-benzoate	Generator
17Β-estradiol 3-benzoic acid	Generator
17beta-Estradiol-3-benzoate	MeSH
Estradiol 3-benzoate	MeSH
Eston-b	MeSH

Chemical Formula

C₂₅H₂₈O₃

Average Molecular Weight

376.488

Monoisotopic Molecular Weight

376.203844762

IUPAC Name

(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl benzoate

Traditional Name

ostrin

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C4[C@@]3([H])CC[C@]12C

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/t20-,21-,22+,23+,25+/m1/s1

InChI Key

UYIFTLBWAOGQBI-BZDYCCQFSA-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

benzoate ester (CHEBI:77006 )
17beta-hydroxy steroid (CHEBI:77006 )

Ontology

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	44.07 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 Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid LC-ESI-qTof , Positive-QTOF	splash10-02ta-2900000000-8d5a3cff04129e914211	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid , positive-QTOF	splash10-0a4i-5911100000-14ed74a58797cb6bb3a5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid 10V, Positive-QTOF	splash10-0a6r-0239000000-8c06973c311a862bc66a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid 20V, Positive-QTOF	splash10-0a4i-0985000000-d3c6d72a92aa7ef1208f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid 40V, Positive-QTOF	splash10-0a4i-3930000000-114ef71477d55db8e458	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid 10V, Negative-QTOF	splash10-004i-0019000000-b89c696c8e4ae82f52c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid 20V, Negative-QTOF	splash10-004i-3449000000-f9842cfa133a72c65419	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Estradiol 3-benzoic acid 40V, Negative-QTOF	splash10-0fi0-6490000000-2a0a27433162687370b9	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DBSALT000066

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C13444

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Estradiol_benzoate

METLIN ID

Not Available

PubChem Compound

222757

PDB ID

Not Available

ChEBI ID

77006

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

Simon-Manso Y, Marupaka R, Yan X, Liang Y, Telu KH, Mirokhin Y, Stein SE: Mass Spectrometry Fingerprints of Small-Molecule Metabolites in Biofluids: Building a Spectral Library of Recurrent Spectra for Urine Analysis. Anal Chem. 2019 Sep 17;91(18):12021-12029. doi: 10.1021/acs.analchem.9b02977. Epub 2019 Aug 30. [PubMed:31424920 ]

Showing metabocard for beta-Estradiol 3-benzoic acid (HMDB0341291)

MOL for HMDB0341291 (beta-Estradiol 3-benzoic acid)

3D MOL for HMDB0341291 (beta-Estradiol 3-benzoic acid)

3D SDF for HMDB0341291 (beta-Estradiol 3-benzoic acid)

3D-SDF for HMDB0341291 (beta-Estradiol 3-benzoic acid)

PDB for HMDB0341291 (beta-Estradiol 3-benzoic acid)

3D PDB for HMDB0341291 (beta-Estradiol 3-benzoic acid)

SMILES for HMDB0341291 (beta-Estradiol 3-benzoic acid)

INCHI for HMDB0341291 (beta-Estradiol 3-benzoic acid)

Structure for HMDB0341291 (beta-Estradiol 3-benzoic acid)

3D Structure for HMDB0341291 (beta-Estradiol 3-benzoic acid)

Predicted Kovats Retention Indices

MS/MS Spectra