Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.

Showing NP-Card for 8-nonynoic acid (NP0257655)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-07 22:50:25 UTC
Updated at2022-09-07 22:50:25 UTC
NP-MRD IDNP0257655
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-nonynoic acid
Description8-Nonynoic acid, also known as 8-nonynoate, 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. 8-nonynoic acid is found in Hibiscus rosa-sinensis. 8-Nonynoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0257655 (8-nonynoic acid)


  Mrv1533004231519402D          

 11 10  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 O   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
    4.4270   -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
    5.8559   -2.5559    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
    7.2849   -2.5559    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   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
 10 11  3  0  0  0  0
M  END
Download

3D MOL for NP0257655 (8-nonynoic acid)

     RDKit          3D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.4591    2.0491    1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.0873    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -0.0684   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018   -0.1987   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -0.4093    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -0.5212   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.7322    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003   -0.8334    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3287    0.3584   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4216    0.2461   -1.1601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    1.5605   -0.5144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261    2.9002    1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307    0.0702   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719   -0.9946    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.0324   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.7506   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -1.3285    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    0.4794    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5003   -1.4810   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618    0.3261   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4928    0.0472    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993   -1.7269    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -1.1860    0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -1.6687   -0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217    2.3061    0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
  9 10  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  3  0
 11 25  1  0
  8 23  1  0
  8 24  1  0
  7 21  1  0
  7 22  1  0
  6 19  1  0
  6 20  1  0
  5 17  1  0
  5 18  1  0
  4 15  1  0
  4 16  1  0
  3 13  1  0
  3 14  1  0
  1 12  1  0
M  END
Download

3D SDF for NP0257655 (8-nonynoic acid)


  Mrv1533004231519402D          

 11 10  0  0  0  0            999 V2000
    2.2836   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -3.3809    0.0000 O   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
    4.4270   -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
    5.8559   -2.5559    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
    7.2849   -2.5559    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   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
 10 11  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0257655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCC#C

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h1H,3-8H2,(H,10,11)

> <INCHI_KEY>
NLRIJHGYFNZMGB-UHFFFAOYSA-N

> <FORMULA>
C9H14O2

> <MOLECULAR_WEIGHT>
154.209

> <EXACT_MASS>
154.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.009434074008556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
non-8-ynoic acid

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.3374473589999996

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.844075381743644

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
43.3382

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-nonynoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0257655 (8-nonynoic acid)

Download
PDB for NP0257655 (8-nonynoic acid)
HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  O   UNK     0       4.263  -4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.596  -4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.596  -6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264  -4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.266  -3.231   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

Download
3D PDB for NP0257655 (8-nonynoic acid)
Download
SMILES for NP0257655 (8-nonynoic acid)
OC(=O)CCCCCCC#C
Download
INCHI for NP0257655 (8-nonynoic acid)
InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h1H,3-8H2,(H,10,11)
Download
View in JSmol
Synonyms
ValueSource
8-NonynoateGenerator
Chemical FormulaC9H14O2
Average Mass154.2090 Da
Monoisotopic Mass154.09938 Da
IUPAC Namenon-8-ynoic acid
Traditional Name8-nonynoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCC#C
InChI Identifier
InChI=1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h1H,3-8H2,(H,10,11)
InChI KeyNLRIJHGYFNZMGB-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
Hibiscus rosa-sinensisLOTUS 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
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Acetylide
    • 

  • 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
logP1.98ALOGPS
logP2.34ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)4.84ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.34 m³·mol⁻¹ChemAxon
Polarizability18.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
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 Compound35698  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]