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Showing metabocard for Hexyl formate (HMDB0032874)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:52:24 UTC
Update Date2023-02-21 17:22:43 UTC
HMDB IDHMDB0032874
Secondary Accession Numbers
  • HMDB32874
Metabolite Identification
Common NameHexyl formate
DescriptionHexyl formate, also known as hexyl formic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl formate is a sweet, apple, and banana tasting compound. Hexyl formate has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), apples (Malus pumila), fruits, green tea, and herbal tea. This could make hexyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Hexyl formate.
Structure
Data?1677000163
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032874 (Hexyl formate)

  Mrv0541 05061306462D          

  9  8  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0032874 (Hexyl formate)

HMDB0032874
     RDKit          3D
Hexyl formate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6286    0.0033   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.3898   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -0.6148    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.2931    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.2327   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.1002   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    0.1731   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.4719   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.6607    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.7284   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -0.0547    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -1.0146   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.4090    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    0.3537   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.6552    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.5604    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -1.0970    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    0.6886    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.1037   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.6455   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.6446    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    1.0916    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    0.5550   -1.7007 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  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
M  END
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3D SDF for HMDB0032874 (Hexyl formate)

  Mrv0541 05061306462D          

  9  8  0  0  0  0            999 V2000
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032874

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3

> <INCHI_KEY>
OUGPMNMLWKSBRI-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.438981542359105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl formate

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.086885978333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816465894125962

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.9979

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid, hexyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0032874 (Hexyl formate)

HMDB0032874
     RDKit          3D
Hexyl formate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.6286    0.0033   -0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.3898   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813   -0.6148    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.2931    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829   -0.2327   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    0.1002   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0536    0.1731   -1.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866    0.4719   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7701    0.6607    0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.7284   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459   -0.0547    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -1.0146   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208    1.4090    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6727    0.3537   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.6552    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038   -0.5604    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3714   -1.0970    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0263    0.6886    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079   -1.1037   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.6455   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451   -0.6446    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    1.0916    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    0.5550   -1.7007 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  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
M  END
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PDB for HMDB0032874 (Hexyl formate)

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      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.723  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.946  -3.231   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    9                                                       
CONECT    7    8    9                                                       
CONECT    8    7                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0032874 (Hexyl formate)

COMPND    HMDB0032874
HETATM    1  C1  UNL     1      -3.629   0.003  -0.482  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.179   0.390  -0.279  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.481  -0.615   0.606  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.049  -0.293   0.846  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.783  -0.233  -0.390  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.209   0.100  -0.015  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.054   0.173  -1.142  1.00  0.00           O  
HETATM    8  C7  UNL     1       4.387   0.472  -0.926  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.770   0.661   0.254  1.00  0.00           O  
HETATM   10  H1  UNL     1      -4.106   0.728  -1.155  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.146  -0.055   0.507  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.717  -1.015  -0.920  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.121   1.409   0.091  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.673   0.354  -1.273  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.631  -1.655   0.260  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.004  -0.560   1.602  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.371  -1.097   1.495  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.026   0.689   1.355  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.708  -1.104  -1.050  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.408   0.646  -0.993  1.00  0.00           H  
HETATM   21  H12 UNL     1       2.645  -0.645   0.675  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.249   1.092   0.477  1.00  0.00           H  
HETATM   23  H14 UNL     1       5.125   0.555  -1.701  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8
CONECT    8    9    9   23
END
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SMILES for HMDB0032874 (Hexyl formate)

CCCCCCOC=O
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INCHI for HMDB0032874 (Hexyl formate)

InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Hexyl formic acidGenerator
FEMA 2570HMDB
Formic acid, hexyl esterHMDB
Hexyl formiateHMDB
Hexyl methanoateHMDB
N-Hexyl formateHMDB
N-Hexyl methanoateHMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Namehexyl formate
Traditional Nameformic acid, hexyl ester
CAS Registry Number629-33-4
SMILES
CCCCCCOC=O
InChI Identifier
InChI=1S/C7H14O2/c1-2-3-4-5-6-9-7-8/h7H,2-6H2,1H3
InChI KeyOUGPMNMLWKSBRI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-62.6 °CNot Available
Boiling Point155.00 to 156.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP2.415 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB010854
KNApSAcK IDNot Available
Chemspider ID55123
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61177
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023931
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.. .