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Showing NP-Card for isononanoic acid (NP0236549)

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Record Information
Version2.0
Created at2022-09-06 19:28:35 UTC
Updated at2022-09-06 19:28:35 UTC
NP-MRD IDNP0236549
Secondary Accession NumbersNone
Natural Product Identification
Common Nameisononanoic acid
DescriptionIsononanoic acid, also known as 7-methyl caprylate or isononanate, 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. A branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. isononanoic acid is found in Solanum pennellii. Isononanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0236549 (isononanoic acid)


  Mrv1652310101711582D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for NP0236549 (isononanoic acid)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.2388    0.3170   -0.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -0.3459    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9367   -1.6884   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065    0.5473    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    0.0190    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.9734    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    1.1510    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.1664   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.0207   -1.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0891    1.0864   -2.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -1.1480   -2.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9387   -0.0241   -1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    0.1246   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782    1.4166   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8662   -0.4587    1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5358   -1.4862   -1.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -2.2108    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567   -2.2998   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554    0.5844   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    1.5554    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -0.9650    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -0.1059    2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    2.0007    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    0.6491    2.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0958    1.6328   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298    1.8335    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370   -0.8734   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402   -0.6000    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683   -1.4978   -1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
 11 29  1  0
M  END
Download

3D SDF for NP0236549 (isononanoic acid)


  Mrv1652310101711582D          

 11 10  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0236549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)

> <INCHI_KEY>
XZOYHFBNQHPJRQ-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.241

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.234546982068267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-methyloctanoic acid

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.9870525539999995

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.229180104918052

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
44.824200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isononanoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0236549 (isononanoic acid)

Download
PDB for NP0236549 (isononanoic acid)
HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   2.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    1    2    6                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0236549 (isononanoic acid)
Download
SMILES for NP0236549 (isononanoic acid)
CC(C)CCCCCC(O)=O
Download
INCHI for NP0236549 (isononanoic acid)
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
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View in JSmol
Synonyms
ValueSource
7-Methyl caprylic acidChEBI
7-Methyl-octanoic acidChEBI
7-Methyl-octansaeureChEBI
7-Methylcaprylic acidChEBI
7-MethyloctansaeureChEBI
Isononanic acidChEBI
Isopelargonic acidChEBI
7-Methyl caprylateGenerator
7-Methyl-octanoateGenerator
7-MethylcaprylateGenerator
IsononanateGenerator
IsopelargonateGenerator
IsononanoateGenerator
Isononanoic acidChEBI
Chemical FormulaC9H18O2
Average Mass158.2410 Da
Monoisotopic Mass158.13068 Da
IUPAC Name7-methyloctanoic acid
Traditional Nameisononanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCC(O)=O
InChI Identifier
InChI=1S/C9H18O2/c1-8(2)6-4-3-5-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChI KeyXZOYHFBNQHPJRQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum pennelliiLOTUS Database
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
    • 

  • Branched 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
logP3.17ALOGPS
logP2.99ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)5.23ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.82 m³·mol⁻¹ChemAxon
Polarizability19.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0179988  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID37108  
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]