Hmdb loader

Showing metabocard for (E)-3-Heptenyl acetate (HMDB0037618)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:52:16 UTC
Update Date2023-02-21 17:25:51 UTC
HMDB IDHMDB0037618
Secondary Accession Numbers
  • HMDB37618
Metabolite Identification
Common Name(E)-3-Heptenyl acetate
Description(E)-3-Heptenyl 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). Based on a literature review very few articles have been published on (E)-3-Heptenyl acetate.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037618 ((E)-3-Heptenyl acetate)

  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
   -4.6993   -0.7145    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
   -3.9849   -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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037618 ((E)-3-Heptenyl acetate)

HMDB0037618
     RDKit          3D
(E)-3-Heptenyl acetate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.7608    0.2580   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.4859   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.0849    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.0931    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.9601    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -0.9045    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.5182    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6100    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.0249   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.1497   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6161   -1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    0.9238   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.4354    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -0.7928   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    1.5654   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.0105   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.1361    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4986    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    1.0764    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -1.9390    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -1.2682    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.5829   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.0392   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    1.0384    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -0.0284   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -0.5690    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326    1.1753   -0.0920 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

3D SDF for HMDB0037618 ((E)-3-Heptenyl acetate)

  Mrv0541 05061309542D          

 11 10  0  0  0  0            999 V2000
   -4.6993   -0.7145    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
   -3.9849   -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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037618

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+

> <INCHI_KEY>
AAYIYWGTGAUKQY-AATRIKPKSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.831561093034445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hept-3-en-1-yl acetate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.218231694666666

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994485564714685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.20600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-hept-3-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037618 ((E)-3-Heptenyl acetate)

HMDB0037618
     RDKit          3D
(E)-3-Heptenyl acetate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -4.7608    0.2580   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.4859   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.0849    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    0.0931    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3229   -0.9601    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1673   -0.9045    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.5182    0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6100    0.5450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.0249   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.1497   -0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208   -0.6161   -1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2993    0.9238   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0586    0.4354    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062   -0.7928   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554    1.5654   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.0105   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.1361    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821    0.4986    1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    1.0764    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141   -1.9390    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5125   -1.2682    1.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -1.5829   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.0392   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    1.0384    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6718   -0.0284   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7422   -0.5690    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5326    1.1753   -0.0920 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
M  END
Download

PDB for HMDB0037618 ((E)-3-Heptenyl 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      -8.772  -1.334   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      -7.438  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.105  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.771  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    9                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for HMDB0037618 ((E)-3-Heptenyl acetate)

COMPND    HMDB0037618
HETATM    1  C1  UNL     1      -4.761   0.258  -0.295  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.263   0.486  -0.455  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.608  -0.085   0.784  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.116   0.093   0.721  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.323  -0.960   0.752  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.167  -0.904   0.696  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.666   0.518   0.596  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.053   0.610   0.545  1.00  0.00           O  
HETATM    9  C8  UNL     1       3.795   0.025  -0.464  1.00  0.00           C  
HETATM   10  C9  UNL     1       5.278   0.150  -0.475  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.221  -0.616  -1.377  1.00  0.00           O  
HETATM   12  H1  UNL     1      -5.299   0.924  -0.978  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.059   0.435   0.780  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.006  -0.793  -0.530  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.055   1.565  -0.508  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.915  -0.010  -1.379  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.834  -1.136   0.945  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.982   0.499   1.650  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.663   1.076   0.651  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.814  -1.939   0.825  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.512  -1.268   1.709  1.00  0.00           H  
HETATM   22  H11 UNL     1       1.575  -1.583  -0.050  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.159   1.039  -0.245  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.323   1.038   1.523  1.00  0.00           H  
HETATM   25  H14 UNL     1       5.672  -0.028  -1.482  1.00  0.00           H  
HETATM   26  H15 UNL     1       5.742  -0.569   0.245  1.00  0.00           H  
HETATM   27  H16 UNL     1       5.533   1.175  -0.092  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5   19
CONECT    5    6   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   25   26   27
END
Download

SMILES for HMDB0037618 ((E)-3-Heptenyl acetate)

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

INCHI for HMDB0037618 ((E)-3-Heptenyl acetate)

InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(e)-3-Heptenyl acetic acidGenerator
(e)-Hept-3-enyl acetateHMDB
(Z)-Hept-3-enyl acetateHMDB
1-Acetate(3E)-3-hepten-1-olHMDB
1-Acetate(3Z)-3-hepten-1-olHMDB
3-Hepten-1-ol, acetateHMDB
3-Hepten-1-yl acetateHMDB
Acetate(3E)-3-hepten-1-olHMDB
Acetate(3Z)-3-hepten-1-olHMDB
Acetate(e)-3-hepten-1-olHMDB
Acetate(Z)-3-hepten-1-olHMDB
cis-3-Heptenyl acetateHMDB
FEMA 3493HMDB
trans-3-Heptenyl acetateHMDB
(3E)-Hept-3-en-1-yl acetic acidGenerator
Chemical FormulaC9H16O2
Average Molecular Weight156.2221
Monoisotopic Molecular Weight156.115029756
IUPAC Name(3E)-hept-3-en-1-yl acetate
Traditional Name(3E)-hept-3-en-1-yl acetate
CAS Registry Number1576-77-8
SMILES
CCC\C=C\CCOC(C)=O
InChI Identifier
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
InChI KeyAAYIYWGTGAUKQY-AATRIKPKSA-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 effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point55.00 to 57.00 °C. @ 3.00 mm HgThe Good Scents Company Information System
Water Solubility158.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.947 (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 IDFDB016731
KNApSAcK IDNot Available
Chemspider ID4515577
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5363206
PDB IDNot Available
ChEBI ID171759
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036491
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.. .