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Showing metabocard for Allyl benzoate (HMDB0040592)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:09:09 UTC
Update Date2023-02-21 17:28:24 UTC
HMDB IDHMDB0040592
Secondary Accession Numbers
  • HMDB40592
Metabolite Identification
Common NameAllyl benzoate
DescriptionAllyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Allyl benzoate is a sweet, berry, and cherry tasting compound. Based on a literature review very few articles have been published on Allyl benzoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040592 (Allyl benzoate)

  Mrv0541 05061311582D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040592 (Allyl benzoate)

HMDB0040592
     RDKit          3D
Allyl benzoate
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0555   -0.4575   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.5231    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.6664    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    0.5053    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.2530   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.1507   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.1008   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.2119    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.0702    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.1854   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.3012   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.1549   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.3503   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.4985   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.4720    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    0.8924    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.5638    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    0.4120    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    0.1578    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.2929   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675   -0.5042   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.2415   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0040592 (Allyl benzoate)

  Mrv0541 05061311582D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040592

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2

> <INCHI_KEY>
LYJHVEDILOKZCG-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.1852

> <EXACT_MASS>
162.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.37395975856318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl benzoate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.7079726033333333

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.899795701090038

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.246

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040592 (Allyl benzoate)

HMDB0040592
     RDKit          3D
Allyl benzoate
 22 22  0  0  0  0  0  0  0  0999 V2000
    4.0555   -0.4575   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.5231    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    0.6664    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    0.5053    0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    0.2530   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.1507   -1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    0.1008   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.2119    0.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335    0.0702    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.1854   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -0.3012   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -0.1549   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5802   -1.3503   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    0.4985   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -1.4720    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6614    0.8924    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463    1.5638    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2879    0.4120    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7058    0.1578    1.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970   -0.2929   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675   -0.5042   -2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.2415   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 11 21  1  0
 12 22  1  0
M  END
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PDB for HMDB0040592 (Allyl benzoate)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    2   12                                                       
CONECT    9    6    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0040592 (Allyl benzoate)

COMPND    HMDB0040592
HETATM    1  C1  UNL     1       4.056  -0.458  -0.423  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.198  -0.523   0.579  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.450   0.666   1.026  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.051   0.505   0.926  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.380   0.253  -0.235  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.017   0.151  -1.307  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.063   0.101  -0.249  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.775   0.212   0.929  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.133   0.070   0.926  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.811  -0.185  -0.253  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.128  -0.301  -1.441  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.761  -0.155  -1.415  1.00  0.00           C  
HETATM   13  H1  UNL     1       4.580  -1.350  -0.716  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.223   0.498  -0.942  1.00  0.00           H  
HETATM   15  H3  UNL     1       3.050  -1.472   1.072  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.661   0.892   2.109  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.746   1.564   0.441  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.288   0.412   1.880  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.706   0.158   1.861  1.00  0.00           H  
HETATM   20  H8  UNL     1      -4.897  -0.293  -0.218  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.668  -0.504  -2.376  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.182  -0.241  -2.348  1.00  0.00           H  
CONECT    1    2    2   13   14
CONECT    2    3   15
CONECT    3    4   16   17
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   18
CONECT    9   10   10   19
CONECT   10   11   20
CONECT   11   12   12   21
CONECT   12   22
END
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SMILES for HMDB0040592 (Allyl benzoate)

C=CCOC(=O)C1=CC=CC=C1
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INCHI for HMDB0040592 (Allyl benzoate)

InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Allyl benzoic acidGenerator
2-Propenyl benzoateHMDB
3-Dimethylallyl-4-hydroxybenzoateHMDB
Benzoic acid, 2-propenyl esterHMDB
Benzoic acid, allyl esterHMDB
Benzoic acid, allyl ester (8ci)HMDB
Benzoylacrylic acidHMDB
Prop-2-en-1-yl benzoic acidGenerator
Chemical FormulaC10H10O2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
IUPAC Nameprop-2-en-1-yl benzoate
Traditional Nameprop-2-en-1-yl benzoate
CAS Registry Number583-04-0
SMILES
C=CCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H10O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h2-7H,1,8H2
InChI KeyLYJHVEDILOKZCG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point82.00 to 85.00 °C. @ 5.00 mm HgThe Good Scents Company Information System
Water Solubility348.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.024 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020375
KNApSAcK IDNot Available
Chemspider ID21391694
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11406
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1009751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .