Showing NP-Card for 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid (NP0337908)

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Record Information
Version2.0
Created at2024-09-11 12:59:29 UTC
Updated at2024-09-11 12:59:29 UTC
NP-MRD IDNP0337908
Secondary Accession NumbersNone
Natural Product Identification
Common Name13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid
Description13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review very few articles have been published on 13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

  Mrv2104 05262315312D          

 24 23  0  0  0  0            999 V2000
   -5.6052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
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3D MOL for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)

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3D SDF for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)
  Mrv2104 05262315312D          

 24 23  0  0  0  0            999 V2000
   -5.6052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 23 19  1  0  0  0  0
 24  2  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC

> <INCHI_IDENTIFIER>
InChI=1/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+

> <INCHI_KEY>
VFSWPXFUIZSPGW-CCEZHUSRNA-N

> <FORMULA>
C19H34O5

> <MOLECULAR_WEIGHT>
342.476

> <EXACT_MASS>
342.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.816358850915385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

> <JCHEM_LOGP>
4.505575387999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.8512859823665

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745184178927

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8638475113256012

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
95.77919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)
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PDB for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -10.463   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.129   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.796   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.462   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.128   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.461   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.795   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.795  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.543   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.209  -1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   24                                                            
CONECT    3    1    4                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7                                                       
CONECT    6    5    9                                                       
CONECT    7    5   10                                                       
CONECT    8    4   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   16                                                       
CONECT   12    9   18                                                       
CONECT   13   10   19                                                       
CONECT   14   15   16                                                       
CONECT   15   14   17                                                       
CONECT   16   11   14   20                                                  
CONECT   17   15   18   21                                                  
CONECT   18   12   17   24                                                  
CONECT   19   13   22   23                                                  
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24    2   18                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

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3D PDB for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)
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SMILES for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)
CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC
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INCHI for NP0337908 (13-Hydroxy-9-methoxy-10-oxo-11-octadecenoic acid)
InChI=1/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
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Synonyms
ValueSource
13-Hydroxy-9-methoxy-10-oxo-11-octadecenoateGenerator
Chemical FormulaC19H34O5
Average Mass342.4760 Da
Monoisotopic Mass342.24062 Da
IUPAC Name(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
Traditional Name(11E)-13-hydroxy-9-methoxy-10-oxooctadec-11-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(O)\C=C\C(=O)C(CCCCCCCC(O)=O)OC
InChI Identifier
InChI=1/C19H34O5/c1-3-4-8-11-16(20)14-15-17(21)18(24-2)12-9-6-5-7-10-13-19(22)23/h14-16,18,20H,3-13H2,1-2H3,(H,22,23)/b15-14+
InChI KeyVFSWPXFUIZSPGW-CCEZHUSRNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassLineolic acids and derivatives  
Direct ParentLineolic acids and derivatives  
Alternative Parents
Substituents
  • Octadecanoid
    • 

  • Long-chain fatty acid
    • 

  • Hydroxy fatty acid
    • 

  • Keto fatty acid
    • 

  • Fatty acid
    • 

  • Monosaccharide
    • 

  • Unsaturated fatty acid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Dialkyl ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Ether
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP4.51ChemAxon
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity95.78 m³·mol⁻¹ChemAxon
Polarizability40.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References