Hmdb loader

Showing metabocard for trans-3-Hexenyl acetate (HMDB0032533)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:19 UTC
Update Date2023-02-21 17:22:17 UTC
HMDB IDHMDB0032533
Secondary Accession Numbers
  • HMDB32533
Metabolite Identification
Common Nametrans-3-Hexenyl acetate
Descriptiontrans-3-Hexenyl acetate 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). trans-3-Hexenyl acetate is a banana, fruity, and green tasting compound. trans-3-Hexenyl acetate has been detected, but not quantified in, several different foods, such as blackberries (Rubus), corns (Zea mays), evergreen blackberries (Rubus laciniatus), and prickly pears (Opuntia). This could make trans-3-hexenyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on trans-3-Hexenyl acetate.
Structure
Data?1677000137
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032533 (trans-3-Hexenyl acetate)

  Mrv0541 05061306332D          

 10  9  0  0  0  0            999 V2000
   -3.9849   -0.3020    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
   -3.2704   -0.7145    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  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
M  END
Download

3D MOL for HMDB0032533 (trans-3-Hexenyl acetate)

HMDB0032533
     RDKit          3D
trans-3-Hexenyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.8366   -0.4275   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.8234    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.7317    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.3161    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.3984    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.5751   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.6704   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.2560   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.0920   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.3323    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -1.3123    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.5237   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.3313   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    1.0092    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    1.6820   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    1.5733    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.1487   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    0.5531    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -1.2794    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.2968   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -1.4887   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.3495    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    1.0584   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.5870   -1.0957 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 HMDB0032533 (trans-3-Hexenyl acetate)

  Mrv0541 05061306332D          

 10  9  0  0  0  0            999 V2000
   -3.9849   -0.3020    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
   -3.2704   -0.7145    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  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
M  END
> <DATABASE_ID>
HMDB0032533

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C\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-SNAWJCMRSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.1956

> <EXACT_MASS>
142.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.672568151416176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-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>
cis-3-hexenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032533 (trans-3-Hexenyl acetate)

HMDB0032533
     RDKit          3D
trans-3-Hexenyl acetate
 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.8366   -0.4275   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3052    0.8234    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425    0.7317    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -0.3161    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -0.3984    0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.5751   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794   -0.6704   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2741    0.2560   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    0.0920   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891    1.3323    0.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6143   -1.3123    0.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4046   -0.5237   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9561   -0.3313   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096    1.0092    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    1.6820   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    1.5733    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -1.1487   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6515    0.5531    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5184   -1.2794    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    0.2968   -1.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -1.4887   -1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.3495    0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2758    1.0584   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0950   -0.5870   -1.0957 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

PDB for HMDB0032533 (trans-3-Hexenyl acetate)

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      -7.438  -0.564   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      -6.105  -1.334   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
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0032533 (trans-3-Hexenyl acetate)

COMPND    HMDB0032533
HETATM    1  C1  UNL     1      -3.837  -0.428  -0.158  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.305   0.823   0.497  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.842   0.732   0.711  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.118  -0.316   0.367  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.359  -0.398   0.589  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.999  -0.575  -0.759  1.00  0.00           C  
HETATM    7  O1  UNL     1       2.379  -0.670  -0.741  1.00  0.00           O  
HETATM    8  C7  UNL     1       3.274   0.256  -0.282  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.745   0.092  -0.292  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.789   1.332   0.183  1.00  0.00           O  
HETATM   11  H1  UNL     1      -3.614  -1.312   0.494  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.405  -0.524  -1.161  1.00  0.00           H  
HETATM   13  H3  UNL     1      -4.956  -0.331  -0.196  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.810   1.009   1.462  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.490   1.682  -0.193  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.342   1.573   1.177  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.668  -1.149  -0.102  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.651   0.553   1.072  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.518  -1.279   1.252  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.671   0.297  -1.385  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.576  -1.489  -1.212  1.00  0.00           H  
HETATM   22  H12 UNL     1       5.054  -0.350   0.692  1.00  0.00           H  
HETATM   23  H13 UNL     1       5.276   1.058  -0.450  1.00  0.00           H  
HETATM   24  H14 UNL     1       5.095  -0.587  -1.096  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
Download

SMILES for HMDB0032533 (trans-3-Hexenyl acetate)

CC\C=C\CCOC(C)=O
Download

INCHI for HMDB0032533 (trans-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+
Download
View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC8H14O2
Average Molecular Weight142.1956
Monoisotopic Molecular Weight142.099379692
IUPAC Name(3E)-hex-3-en-1-yl acetate
Traditional Namecis-3-hexenylacetate
CAS Registry Number3681-82-1
SMILES
CC\C=C\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-SNAWJCMRSA-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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point174.00 to 175.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility480.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.400 (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 IDFDB010403
KNApSAcK IDC00053840
Chemspider ID4509429
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352557
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1130931
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .