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Showing metabocard for Benzyl formate (HMDB0041485)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:10:33 UTC
Update Date2023-02-21 17:28:45 UTC
HMDB IDHMDB0041485
Secondary Accession Numbers
  • HMDB41485
Metabolite Identification
Common NameBenzyl formate
DescriptionBenzyl formate, also known as benzyl methanoate or BZO, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Benzyl formate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl formate is an almond, apricot, and black tea tasting compound. Benzyl formate is found in coffee and coffee products. Benzyl formate occurs in essential oils. Benzyl formate is present in sour cherry, crowberry, Vaccinium species fruits, coffee, black tea, yellow passion fruit, Ocimum basilicum varieties, and other foods. Benzyl formate is used in perfumery and food flavouring.
Structure
Data?1677000525
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041485 (Benzyl formate)

  Mrv1652305012018532D          

 10 10  0  0  0  0            999 V2000
   -0.5913    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0041485 (Benzyl formate)

HMDB0041485
     RDKit          3D
Benzyl formate
 18 18  0  0  0  0  0  0  0  0999 V2000
    4.0299    0.0413    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    1.0122    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    0.8061   -0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.4850    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.3168   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.4733   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.3122   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.0169   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.1844    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.0128    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    1.9992   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -1.2099   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.8369    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -0.7353   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -0.4441   -2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838    0.1545   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    0.4384    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.1479    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0041485 (Benzyl formate)

  Mrv1652305012018532D          

 10 10  0  0  0  0            999 V2000
   -0.5913    0.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041485

> <DATABASE_NAME>
hmdb

> <SMILES>
O=COCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2

> <INCHI_KEY>
UYWQUFXKFGHYNT-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.974951771990733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl formate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.598322751

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.828325944213134

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.53490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041485 (Benzyl formate)

HMDB0041485
     RDKit          3D
Benzyl formate
 18 18  0  0  0  0  0  0  0  0999 V2000
    4.0299    0.0413    0.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    1.0122    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    0.8061   -0.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3761   -0.4850    0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -0.3168   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5633   -0.4733   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060   -0.3122   -1.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.0169   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    0.1844    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    0.0128    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    1.9992   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -1.2099   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.8369    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0913   -0.7353   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -0.4441   -2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7838    0.1545   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    0.4384    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    0.1479    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0041485 (Benzyl formate)

HEADER    PROTEIN                                 01-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-20         0                                  
HETATM    1  C   UNK     0      -1.104   1.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.437   1.811   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.772   1.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.772  -0.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.438  -1.269   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.104  -0.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.230   1.811   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.564   1.041   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.897   1.811   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.231   1.041   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9   10    8                                                       
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0041485 (Benzyl formate)

COMPND    HMDB0041485
HETATM    1  O1  UNL     1       4.030   0.041   0.435  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.319   1.012   0.096  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.981   0.806  -0.122  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.376  -0.485   0.026  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.059  -0.317  -0.289  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.563  -0.473  -1.547  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.906  -0.312  -1.824  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.728   0.017  -0.768  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.257   0.184   0.521  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.896   0.013   0.758  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.746   1.999  -0.024  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.874  -1.210  -0.652  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.481  -0.837   1.068  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.091  -0.735  -2.388  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.271  -0.444  -2.834  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.784   0.154  -0.928  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.896   0.438   1.333  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.540   0.148   1.777  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4
CONECT    4    5   12   13
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0041485 (Benzyl formate)

O=COCC1=CC=CC=C1
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INCHI for HMDB0041485 (Benzyl formate)

InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Namebenzyl formate
Traditional Namebenzyl formate
CAS Registry Number104-57-4
SMILES
O=COCC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChI KeyUYWQUFXKFGHYNT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point202.00 to 203.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4257 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.363 (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 IDDB04569
Phenol Explorer Compound IDNot Available
FooDB IDFDB021450
KNApSAcK IDC00042896
Chemspider ID7422
KEGG Compound IDC05613
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7708
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1012591
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.. .