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Showing metabocard for cis-3-Hexenyl acetate (HMDB0040215)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:09 UTC
Update Date2023-02-21 17:27:56 UTC
HMDB IDHMDB0040215
Secondary Accession Numbers
  • HMDB40215
Metabolite Identification
Common Namecis-3-Hexenyl acetate
Descriptioncis-3-Hexenyl acetate, also known as (Z)-3-hexenol acetic acid or acetate(3Z)-3-hexen-1-ol, is an acetate ester that results from the formal condensation of acetic acid with (Z)-hex-3-en-1-ol. It has a role as a metabolite. It is an acetate ester and an olefinic compound. It derives from a (Z)-hex-3-en-1-ol and an acetic acid. It 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 acetate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. cis-3-Hexenyl acetate is a sweet, apple, and banana tasting compound. cis-3-Hexenyl acetate has been detected, but not quantified, in several different foods, such as tamarinds, sunburst squash (pattypan squash), carobs, pepper (Capsicum baccatum), and swedes.
Structure
Data?1677000476
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040215 (cis-3-Hexenyl acetate)

  Mrv1652306222023232D          

 12 11  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
    1.7309   -0.3020    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
    1.0164   -1.5395    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
   -3.2704   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
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3D MOL for HMDB0040215 (cis-3-Hexenyl acetate)

HMDB0040215
     RDKit          3D
cis-3-Hexenyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.3317   -0.8759    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    0.2280    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    0.7247   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.6716   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.0991   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    1.1373   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    0.5377   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -0.0142    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.6349    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.0125    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -0.9244    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -1.8659    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.6992    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.0990    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.0986    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.1719   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.0851   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.6540   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.4983   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    2.0118   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.5080   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -1.2601    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.2670    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    0.1540    1.5587 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  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
Download

3D SDF for HMDB0040215 (cis-3-Hexenyl acetate)

  Mrv1652306222023232D          

 12 11  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
    1.7309   -0.3020    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
    1.0164   -1.5395    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
   -3.2704   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040215

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CC)=C(/[H])CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-

> <INCHI_KEY>
NPFVOOAXDOBMCE-PLNGDYQASA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4399978427304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7736630296666664

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9944855647067925

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
41.605000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-3-hexenyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040215 (cis-3-Hexenyl acetate)

HMDB0040215
     RDKit          3D
cis-3-Hexenyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.3317   -0.8759    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    0.2280    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    0.7247   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.6716   -1.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1906    0.0991   -1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    1.1373   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    0.5377   -0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -0.0142    0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.6349    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090    0.0125    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   -0.9244    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -1.8659    0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206   -0.6992    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -0.0990    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6824    1.0986    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724    1.1719   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.0851   -2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.6540   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -0.4983   -0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    2.0118   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864    1.5080   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544   -1.2601    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -1.2670    2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    0.1540    1.5587 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  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
  9 23  1  0
  9 24  1  0
M  END
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PDB for HMDB0040215 (cis-3-Hexenyl acetate)

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.771   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0      -6.105  -1.334   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0      -3.437  -2.874   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
CONECT   11    4                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0040215 (cis-3-Hexenyl acetate)

COMPND    HMDB0040215
HETATM    1  C1  UNL     1      -3.332  -0.876   0.625  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.295   0.228   0.493  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.159   0.725  -0.867  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.048   0.672  -1.552  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.191   0.099  -1.018  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.311   1.137  -0.977  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.474   0.538  -0.458  1.00  0.00           O  
HETATM    8  C7  UNL     1       2.603  -0.014   0.800  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.896  -0.635   1.256  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.609   0.012   1.566  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.610  -0.924   1.705  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.853  -1.866   0.406  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.221  -0.699   0.015  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.403  -0.099   1.008  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.682   1.099   1.110  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.072   1.172  -1.326  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.070   1.085  -2.583  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.526  -0.654  -1.817  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.114  -0.498  -0.112  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.016   2.012  -0.363  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.486   1.508  -2.002  1.00  0.00           H  
HETATM   22  H12 UNL     1       4.254  -1.260   0.414  1.00  0.00           H  
HETATM   23  H13 UNL     1       3.665  -1.267   2.119  1.00  0.00           H  
HETATM   24  H14 UNL     1       4.599   0.154   1.559  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   22   23   24
END
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SMILES for HMDB0040215 (cis-3-Hexenyl acetate)

[H]\C(CC)=C(/[H])CCOC(C)=O
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INCHI for HMDB0040215 (cis-3-Hexenyl acetate)

InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(3Z)-hex-3-en-1-yl acetate
Traditional Name(Z)-3-hexenyl acetate
CAS Registry Number3681-71-8
SMILES
[H]\C(CC)=C(/[H])CCOC(C)=O
InChI Identifier
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
InChI KeyNPFVOOAXDOBMCE-PLNGDYQASA-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point75.00 to 76.00 °C. @ 23.00 mm HgThe Good Scents Company Information System
Water Solubility0.9 g/L @ 20 °C (exp)The 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
  • 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 IDFDB019927
KNApSAcK IDC00048964
Chemspider ID4515742
KEGG Compound IDC19757
BioCyc IDCPD-12846
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363388
PDB IDNot Available
ChEBI ID61316
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001471
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.. .