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Showing metabocard for cis-3-Hexenyl formate (HMDB0040214)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:05 UTC
Update Date2023-02-21 17:27:55 UTC
HMDB IDHMDB0040214
Secondary Accession Numbers
  • HMDB40214
Metabolite Identification
Common Namecis-3-Hexenyl formate
Descriptioncis-3-Hexenyl formate 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). cis-3-Hexenyl formate is a sweet, fresh, and grassy tasting compound. cis-3-Hexenyl formate has been detected, but not quantified in, several different foods, such as herbs and spices, teas (Camellia sinensis), red tea, green tea, and black tea. This could make cis-3-hexenyl formate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on cis-3-Hexenyl formate.
Structure
Data?1677000475
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040214 (cis-3-Hexenyl formate)

  Mrv0541 05061311422D          

  9  8  0  0  0  0            999 V2000
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  2  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 HMDB0040214 (cis-3-Hexenyl formate)

HMDB0040214
     RDKit          3D
cis-3-Hexenyl formate
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.6529    0.6493    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.4023   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.0518    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.0261   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.3340   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    0.7961   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    0.5374   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    0.2510    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    0.2073    1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    0.3624    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.7343    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    1.6473    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.0751   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -1.1938   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -1.6049    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -1.5969    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.0671   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.0842   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    1.6546   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    1.2580   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285    0.0541    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
M  END
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3D SDF for HMDB0040214 (cis-3-Hexenyl formate)

  Mrv0541 05061311422D          

  9  8  0  0  0  0            999 V2000
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    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  2  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>
HMDB0040214

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-

> <INCHI_KEY>
XJHQVZQZUGLZLS-ARJAWSKDSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.374754724353924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl formate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.7249643216666666

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.817135487048723

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.1145

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexen-1-ol, formate, (3Z)-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040214 (cis-3-Hexenyl formate)

HMDB0040214
     RDKit          3D
cis-3-Hexenyl formate
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.6529    0.6493    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597   -0.4023   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -1.0518    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008   -1.0261   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.3340   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    0.7961   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055    0.5374   -0.8092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2639    0.2510    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4688    0.2073    1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286    0.3624    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    0.7343    0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735    1.6473    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    0.0751   -1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8726   -1.1938   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -1.6049    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1340   -1.5969    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    0.0671   -1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -1.0842   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    1.6546   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397    1.2580   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285    0.0541    0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  8 21  1  0
M  END
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PDB for HMDB0040214 (cis-3-Hexenyl 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      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.231  -0.564   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.564  -0.564   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 HMDB0040214 (cis-3-Hexenyl formate)

COMPND    HMDB0040214
HETATM    1  C1  UNL     1       2.653   0.649   0.747  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.060  -0.402  -0.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.893  -1.052   0.357  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.301  -1.026  -0.198  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.585  -0.334  -1.444  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.560   0.796  -1.313  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.806   0.537  -0.809  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.264   0.251   0.424  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.469   0.207   1.387  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.529   0.362   1.807  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.728   0.734   0.488  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.174   1.647   0.548  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.004   0.075  -1.165  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.873  -1.194  -0.308  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.018  -1.605   1.309  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.134  -1.597   0.272  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.306   0.067  -1.991  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.997  -1.084  -2.221  1.00  0.00           H  
HETATM   19  H10 UNL     1      -1.054   1.655  -0.737  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.740   1.258  -2.348  1.00  0.00           H  
HETATM   21  H12 UNL     1      -4.329   0.054   0.600  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8
CONECT    8    9    9   21
END
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SMILES for HMDB0040214 (cis-3-Hexenyl formate)

CC\C=C/CCOC=O
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INCHI for HMDB0040214 (cis-3-Hexenyl formate)

InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
cis-3-Hexenyl formic acidGenerator
(3Z)-3-Hexenyl formateHMDB
(Z)-3-Hexenyl formatHMDB
(Z)-3-Hexenyl formateHMDB
(Z)-Hex-3-enyl formateHMDB
1-Formate(3Z)-3-hexen-1-olHMDB
beta ,laquo gammaraquo -Hexenyl methanoateHMDB
beta,gamma-Hexenyl methanoateHMDB
cis-3-Hexen-1-ol formateHMDB
cis-3-Hexenyl methanoateHMDB
cis-beta -Hexenyl formateHMDB
cis-beta-Hexenyl formateHMDB
FEMA 3353HMDB
Formate(3Z)-3-hexen-1-olHMDB
Formate(Z)-3-hexen-1-olHMDB
(3Z)-Hex-3-en-1-yl formic acidGenerator
Chemical FormulaC7H12O2
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
IUPAC Name(3Z)-hex-3-en-1-yl formate
Traditional Name3-hexen-1-ol, formate, (3Z)-
CAS Registry Number33467-73-1
SMILES
CC\C=C/CCOC=O
InChI Identifier
InChI=1S/C7H12O2/c1-2-3-4-5-6-9-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
InChI KeyXJHQVZQZUGLZLS-ARJAWSKDSA-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
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point72.00 °C. @ 40.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.098 (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 IDFDB019926
KNApSAcK IDNot Available
Chemspider ID4517554
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5365587
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001451
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.. .