Showing NP-Card for Neric acid (NP0046811)

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Record Information
Version2.0
Created at2022-03-17 20:29:55 UTC
Updated at2022-03-17 20:29:55 UTC
NP-MRD IDNP0046811
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeric acid
DescriptionNeric acid, also known as nerate, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Neric acid is found in Curcuma longa , Cymbopogon citratus, Nicotiana benthamiana , Nicotiana tobacum, Pelargonium graveolens, Psidium guajava and Zingiber officinale. Neric acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046811 (Neric acid)

  Mrv0541 02241222482D          

 12 11  0  0  0  0            999 V2000
    2.0055   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.7053    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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
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3D MOL for NP0046811 (Neric acid)

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3D SDF for NP0046811 (Neric acid)
  Mrv0541 02241222482D          

 12 11  0  0  0  0            999 V2000
    2.0055   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345   -1.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -1.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5766   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7200   -1.7053    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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046811

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-

> <INCHI_KEY>
ZHYZQXUYZJNEHD-CLFYSBASSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.42135564909078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dienoic acid

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.822657834

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2570869216140945

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
51.049499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046811 (Neric acid)
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PDB for NP0046811 (Neric 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  C   UNK     0       3.744  -0.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.077  -0.103   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.077   1.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.411  -0.873   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.411  -2.413   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.745  -3.183   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.410  -0.103   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.076  -0.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.257  -0.103   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.591  -0.873   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.257   1.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.077  -3.183   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0046811 (Neric acid)
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SMILES for NP0046811 (Neric acid)
CC(C)=CCC\C(C)=C/C(O)=O
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INCHI for NP0046811 (Neric acid)
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
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Synonyms
ValueSource
NerateGenerator
cis-GeranateGenerator
cis-GeranateGenerator
Chemical FormulaC10H16O2
Average Mass168.2328 Da
Monoisotopic Mass168.11503 Da
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dienoic acid
Traditional Name(2Z)-3,7-dimethylocta-2,6-dienoic acid
CAS Registry Number37349-29-4
SMILES
CC(C)=CCC\C(C)=C/C(O)=O
InChI Identifier
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
InChI KeyZHYZQXUYZJNEHD-CLFYSBASSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Medium-chain fatty acid
    • 

  • Branched fatty acid
    • 

  • Methyl-branched fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Fatty acyl
    • 

  • Fatty acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP2.72ALOGPS
logP2.82ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)5.26ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.05 m³·mol⁻¹ChemAxon
Polarizability19.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006017  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312583  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available