Showing NP-Card for 2-Nonenoic acid (NP0046138)

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Record Information
Version2.0
Created at2022-03-17 19:49:06 UTC
Updated at2022-03-17 19:49:06 UTC
NP-MRD IDNP0046138
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Nonenoic acid
Description2-Nonenoic acid, also known as 2-nonenoate, 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. 2-Nonenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Nonenoic acid is a fatty tasting compound. Outside of the human body, 2-Nonenoic acid has been detected, but not quantified in, mushrooms. This could make 2-nonenoic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046138 (2-Nonenoic acid)

  Mrv0541 02241219452D          

 11 10  0  0  0  0            999 V2000
    0.2872   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.5636    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 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
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3D MOL for NP0046138 (2-Nonenoic acid)

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3D SDF for NP0046138 (2-Nonenoic acid)
  Mrv0541 02241219452D          

 11 10  0  0  0  0            999 V2000
    0.2872   -0.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3699    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105    0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.5636    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 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046138

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-

> <INCHI_KEY>
ADLXTJMPCFOTOO-FPLPWBNLSA-N

> <FORMULA>
C9H16O2

> <MOLECULAR_WEIGHT>
156.2221

> <EXACT_MASS>
156.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.257457336849917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-non-2-enoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.142425612333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.296625035347832

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
45.969899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-nonylenic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046138 (2-Nonenoic acid)
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PDB for NP0046138 (2-Nonenoic 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       0.536  -0.614   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.690  -2.149   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.845  -2.611   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.920  -1.689   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.073  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.998   0.767   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.690   2.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.690   2.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.073   2.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.073   0.614   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.920  -2.919   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0046138 (2-Nonenoic acid)
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SMILES for NP0046138 (2-Nonenoic acid)
CCCCCC\C=C/C(O)=O
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INCHI for NP0046138 (2-Nonenoic acid)
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-
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View in JSmol
Synonyms
ValueSource
2-NonenoateGenerator
alpha-Nonenoic acidHMDB
a-NonylenateGenerator
a-Nonylenic acidGenerator
alpha-NonylenateGenerator
Α-nonylenateGenerator
Α-nonylenic acidGenerator
Chemical FormulaC9H16O2
Average Mass156.2221 Da
Monoisotopic Mass156.11503 Da
IUPAC Name(2Z)-non-2-enoic acid
Traditional Nameα-nonylenic acid
CAS Registry Number3760-11-0
SMILES
CCCCCC\C=C/C(O)=O
InChI Identifier
InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)/b8-7-
InChI KeyADLXTJMPCFOTOO-FPLPWBNLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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
logP3.53ALOGPS
logP3.14ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)5.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.97 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031271  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003314  
KNApSAcK IDNot Available
Chemspider ID4445849  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5282722  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References