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Showing NP-Card for Octadecenoic acid (NP0046419)

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Record Information
Version2.0
Created at2022-03-17 20:00:45 UTC
Updated at2022-03-17 20:00:45 UTC
NP-MRD IDNP0046419
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctadecenoic acid
DescriptionOctadecenoic acid, also known as octadecenoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Octadecenoic acid is a very weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046419 (Octadecenoic acid)


  Mrv1533007131513352D          

 22 21  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -3.0493    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  CHG  1  20  -1
M  END
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3D MOL for NP0046419 (Octadecenoic acid)

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3D SDF for NP0046419 (Octadecenoic acid)

  Mrv1533007131513352D          

 22 21  0  0  0  0            999 V2000
    5.9961   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -3.0493    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.7131   -5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421   -4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  CHG  1  20  -1
M  END
> <DATABASE_ID>
NP0046419

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCCCCCCCCC)=C(/[H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/b17-16-

> <INCHI_KEY>
LKOVPWSSZFDYPG-MSUUIHNZSA-M

> <FORMULA>
C18H33O2

> <MOLECULAR_WEIGHT>
281.461

> <EXACT_MASS>
281.248603883

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.97139505780286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-octadec-2-enoate

> <ALOGPS_LOGP>
8.05

> <JCHEM_LOGP>
7.143543597333333

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
98.216

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-octadec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046419 (Octadecenoic acid)
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PDB for NP0046419 (Octadecenoic acid)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      11.193  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.526  -8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.860  -8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.194  -8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.527  -8.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.861  -8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.195  -8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.528  -8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.862  -8.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.196  -8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.529  -8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.863  -8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.197  -8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.530  -8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.864  -8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.198  -8.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.532  -8.002   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.532  -6.462   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      31.198  -5.692   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.865  -5.692   0.000  0.00  0.00           O-1
HETATM   21  H   UNK     0      31.198 -10.312   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      33.865  -8.772   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
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   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

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3D PDB for NP0046419 (Octadecenoic acid)
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SMILES for NP0046419 (Octadecenoic acid)
[H]\C(CCCCCCCCCCCCCCC)=C(/[H])C([O-])=O
Download
INCHI for NP0046419 (Octadecenoic acid)
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/b17-16-
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Synonyms
ValueSource
OctadecenoateGenerator
2Z-OctadecenoateMetaCyc
Octadecenoic acidGenerator
(Z)-Octadec-2-enoic acidGenerator
2Z-Octadecenoic acidGenerator
Chemical FormulaC18H33O2
Average Mass281.4610 Da
Monoisotopic Mass281.24860 Da
IUPAC Name(2Z)-octadec-2-enoate
Traditional Name(2Z)-octadec-2-enoate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCCCCCCCCC)=C(/[H])C([O-])=O
InChI Identifier
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)/p-1/b17-16-
InChI KeyLKOVPWSSZFDYPG-MSUUIHNZSA-M
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Borago officinalisFooDB
Carica papaya L.FooDB
Juglans nigra L.FooDB
Solanum tuberosumFooDB
Zea mays L.FooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentLong-chain fatty acids  
Alternative Parents
Substituents
  • Long-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
    • 

  • Organic anion
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP8.05ALOGPS
logP7.14ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)5.03ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity98.22 m³·mol⁻¹ChemAxon
Polarizability36.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004291  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound90658167  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available