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Showing NP-Card for Nonadeca-10(Z)-enoic acid (NP0339366)

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Record Information
Version2.0
Created at2024-09-11 21:28:43 UTC
Updated at2024-09-11 21:28:44 UTC
NP-MRD IDNP0339366
Secondary Accession NumbersNone
Natural Product Identification
Common NameNonadeca-10(Z)-enoic acid
Description10Z-Nonadecenoic acid, also known as 10Z-nonadecenoate or nonadeca-10(Z)-enoic acid, 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. 10Z-Nonadecenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339366 (Nonadeca-10(Z)-enoic acid)

LMFA01030362
  Mrv1652303312018252D          

 21 20  0  0  0  0            999 V2000
   17.7983    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5085    5.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7983    6.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3670    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6512    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9355    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7881    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3564    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
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3D MOL for NP0339366 (Nonadeca-10(Z)-enoic acid)

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3D SDF for NP0339366 (Nonadeca-10(Z)-enoic acid)
LMFA01030362
  Mrv1652303312018252D          

 21 20  0  0  0  0            999 V2000
   17.7983    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5085    5.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7983    6.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3670    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6512    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9355    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2196    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7881    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3564    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6407    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9249    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302    5.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9143    5.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-

> <INCHI_KEY>
BBOWBNGUEWHNQZ-KTKRTIGZSA-N

> <FORMULA>
C19H36O2

> <MOLECULAR_WEIGHT>
296.4879

> <EXACT_MASS>
296.271530396

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.195819156493464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10Z)-nonadec-10-enoic acid

> <ALOGPS_LOGP>
8.06

> <JCHEM_LOGP>
7.228367115999999

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116877046745

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.00319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.57e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10Z)-nonadec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339366 (Nonadeca-10(Z)-enoic acid)
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PDB for NP0339366 (Nonadeca-10(Z)-enoic acid)
HEADER    PROTEIN                                 31-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LMFA01030362                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-20         0                                  
HETATM    1  C   UNK     0      33.223  10.393   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      34.549   9.628   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      33.223  11.619   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      31.888   9.628   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.552  10.393   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.216   9.628   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.880  10.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.543   9.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.207  10.393   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.871   9.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.535  10.393   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.199   9.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.863   9.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.526  10.393   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.190   9.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.854  10.393   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.518   9.628   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.182  10.393   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.846   9.628   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.510  10.393   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.173   9.628   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

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3D PDB for NP0339366 (Nonadeca-10(Z)-enoic acid)
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SMILES for NP0339366 (Nonadeca-10(Z)-enoic acid)
CCCCCCCC\C=C/CCCCCCCCC(O)=O
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INCHI for NP0339366 (Nonadeca-10(Z)-enoic acid)
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-
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Synonyms
ValueSource
10Z-NonadecenoateGenerator
10(Z)-NonadecenoateHMDB
10(Z)-Nonadecenoic acidHMDB
(10Z)-10-Nonadecenoic acidHMDB
(Z)-10-Nonadecenoic acidHMDB
cis-10-Nonadecenoic acidHMDB
Nonadeca-10(Z)-enoic acidHMDB
10-Nonadecenoic acid (19:1n9)HMDB
10-Nonadecenoate (19:1n9)HMDB
FA(19:1(10Z))HMDB
10-Nonadecenoic acidHMDB
10-NonadecenoateHMDB
Nonadeca-10(Z)-enoateGenerator
Chemical FormulaC19H36O2
Average Mass296.4879 Da
Monoisotopic Mass296.27153 Da
IUPAC Name(10Z)-nonadec-10-enoic acid
Traditional Name(10Z)-nonadec-10-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21/h9-10H,2-8,11-18H2,1H3,(H,20,21)/b10-9-
InChI KeyBBOWBNGUEWHNQZ-KTKRTIGZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • 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
logP8.06ALOGPS
logP7.23ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity92 m³·mol⁻¹ChemAxon
Polarizability39.2 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013622  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029599  
KNApSAcK IDNot Available
Chemspider ID4471938  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312513  
PDB IDNot Available
ChEBI ID83051  
Good Scents IDNot Available
References
General References