Np mrd loader

Showing NP-Card for Hex-cis-3-enyl hex-trans-2-enoate (NP0336597)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 07:01:17 UTC
Updated at2024-09-11 07:01:17 UTC
NP-MRD IDNP0336597
Secondary Accession NumbersNone
Natural Product Identification
Common NameHex-cis-3-enyl hex-trans-2-enoate
DescriptionCis-3-Hexenyl trans-2-hexenoate, also known as (3Z)-3-hexenyl (2E)-2-hexenoate or fema 3928, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Cis-3-Hexenyl trans-2-hexenoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, cis-3-Hexenyl trans-2-hexenoate has been detected, but not quantified in, tea. This could make cis-3-hexenyl trans-2-hexenoate a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)


  Mrv0541 05061310202D          

 14 13  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
    4.5888   -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
    3.8743   -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
    3.1599   -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
    2.4454   -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
    1.7309   -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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)

Download
3D SDF for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)

  Mrv0541 05061310202D          

 14 13  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
    4.5888   -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
    3.8743   -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
    3.1599   -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
    2.4454   -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
    1.7309   -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  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C(=O)OCC\C=C/CC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+

> <INCHI_KEY>
WAZKUHYKUCORDK-SUTBWYPISA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.22880246450987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.039061694666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.79211833379723

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
61.128200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)
Download
PDB for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)
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       8.566  -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       7.232  -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       5.898  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.565  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   14                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

Download
3D PDB for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)
Download
SMILES for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)
CCC\C=C\C(=O)OCC\C=C/CC
Download
INCHI for NP0336597 (Hex-cis-3-enyl hex-trans-2-enoate)
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+
Download
View in JSmol
Synonyms
ValueSource
cis-3-Hexenyl trans-2-hexenoic acidGenerator
(3Z)-3-Hexenyl (2E)-2-hexenoateHMDB
(Z)-3-Hexenyl (e)-2-hexenoateHMDB
FEMA 3928HMDB
Hex-cis-3-enyl hex-trans-2-enoic acidGenerator
Chemical FormulaC12H20O2
Average Mass196.2860 Da
Monoisotopic Mass196.14633 Da
IUPAC Name(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate
Traditional Name(3Z)-hex-3-en-1-yl (2E)-hex-2-enoate
CAS Registry NumberNot Available
SMILES
CCC\C=C\C(=O)OCC\C=C/CC
InChI Identifier
InChI=1S/C12H20O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3/b7-5-,10-8+
InChI KeyWAZKUHYKUCORDK-SUTBWYPISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.03ALOGPS
logP4.04ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.13 m³·mol⁻¹ChemAxon
Polarizability23.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0038280  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004500  
KNApSAcK IDNot Available
Chemspider ID4519167  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5367679  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References