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Showing NP-Card for (Z)-3-Hexenoic acid (NP0337195)

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Record Information
Version2.0
Created at2024-09-11 09:46:18 UTC
Updated at2024-09-11 09:46:19 UTC
NP-MRD IDNP0337195
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-3-Hexenoic acid
Description3-Hexenoic acid, also known as (3Z)-3-hexenoate or 6:1, N-3 cis, belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. 3-Hexenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. A 3-hexenoic acid having the cis configuration. 3-Hexenoic acid is an acid, cheesy, and fruity tasting compound. (Z)-3-Hexenoic acid was first documented in 1985 (PMID: 4013523). Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337195 ((Z)-3-Hexenoic acid)


  Mrv0541 02241216392D          

  8  7  0  0  0  0            999 V2000
   -1.4443    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0337195 ((Z)-3-Hexenoic acid)

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3D SDF for NP0337195 ((Z)-3-Hexenoic acid)

  Mrv0541 02241216392D          

  8  7  0  0  0  0            999 V2000
   -1.4443    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337195

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-

> <INCHI_KEY>
XXHDAWYDNSXJQM-ARJAWSKDSA-N

> <FORMULA>
C6H10O2

> <MOLECULAR_WEIGHT>
114.1424

> <EXACT_MASS>
114.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.281861733667803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-hex-3-enoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4489744709999999

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.927641530394589

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
32.190200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-3-hexenoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337195 ((Z)-3-Hexenoic acid)
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PDB for NP0337195 ((Z)-3-Hexenoic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -2.696   0.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.309  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.076   0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.076   1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.309   2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.696   1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.696   0.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.309  -2.311   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0337195 ((Z)-3-Hexenoic acid)
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SMILES for NP0337195 ((Z)-3-Hexenoic acid)
CC\C=C/CC(O)=O
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INCHI for NP0337195 ((Z)-3-Hexenoic acid)
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
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Synonyms
ValueSource
(3Z)-3-Hexenoic acidChEBI
(Z)-3-Hexenoic acidChEBI
(Z)-Hex-3-enoic acidChEBI
6:1, N-3 cisChEBI
C6:1, N-3 cisChEBI
cis-3-Hexenoic acidChEBI
cis-Hex-3-ensaeureChEBI
Hex-3C-enoic acidChEBI
(3Z)-3-HexenoateGenerator
(Z)-3-HexenoateGenerator
(Z)-Hex-3-enoateGenerator
cis-3-HexenoateGenerator
Hex-3C-enoateGenerator
3-HexenoateGenerator
(3E)-3-Hexenoic acidHMDB
2-Pentene-1-carboxylic acidHMDB
FEMA 3170HMDB
Hydrosorbic acidHMDB
cis-Hex-3-enoateGenerator
Chemical FormulaC6H10O2
Average Mass114.1424 Da
Monoisotopic Mass114.06808 Da
IUPAC Name(3Z)-hex-3-enoic acid
Traditional Namecis-3-hexenoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/CC(O)=O
InChI Identifier
InChI=1S/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3-
InChI KeyXXHDAWYDNSXJQM-ARJAWSKDSA-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 medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentMedium-chain fatty acids  
Alternative Parents
Substituents
  • Medium-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP1.42ALOGPS
logP1.45ChemAxon
logS-0.68ALOGPS
pKa (Strongest Acidic)4.93ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.19 m³·mol⁻¹ChemAxon
Polarizability12.28 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031501  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021772  
KNApSAcK IDNot Available
Chemspider ID4511190  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5355152  
PDB IDNot Available
ChEBI ID49284  
Good Scents IDNot Available
References
General References
  1. Idstein H, Bauer C, Schreier P: [Volatile acids in tropical fruits: cherimoya (Annona cherimolia, Mill.), guava (psidium guajava, L.), mango (Mangifera indica, L., var. Alphonso), papaya (Carica papaya, L.)]. Z Lebensm Unters Forsch. 1985 May;180(5):394-7. doi: 10.1007/BF01027773. [PubMed:4013523  ]