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Showing NP-Card for (Z)-15-Oxo-11-eicosenoic acid (NP0336101)

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Record Information
Version2.0
Created at2024-09-11 04:44:35 UTC
Updated at2024-09-11 04:44:35 UTC
NP-MRD IDNP0336101
Secondary Accession NumbersNone
Natural Product Identification
Common Name(Z)-15-Oxo-11-eicosenoic acid
Description(Z)-15-Oxo-11-eicosenoic 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 (Z)-15-Oxo-11-eicosenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (Z)-15-Oxo-11-eicosenoic acid has been detected, but not quantified in, cereals and cereal products. This could make (Z)-15-oxo-11-eicosenoic acid a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)


  Mrv0541 02241210592D          

 23 22  0  0  0  0            999 V2000
   -7.1507   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 20 23  2  0  0  0  0
M  END
Download

3D MOL for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)

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3D SDF for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)

  Mrv0541 02241210592D          

 23 22  0  0  0  0            999 V2000
   -7.1507   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1507   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336101

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+

> <INCHI_KEY>
BMSUKKKAAVHUEW-PKNBQFBNSA-N

> <FORMULA>
C20H36O3

> <MOLECULAR_WEIGHT>
324.498

> <EXACT_MASS>
324.266445018

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.67005489183917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11E)-15-oxoicos-11-enoic acid

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
6.493718055666667

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228778

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352649748556608

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
97.24559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11E)-15-oxoicos-11-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)
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PDB for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.348  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.014  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.677  -1.155   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.344  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.010  -1.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.673  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.339  -1.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.006  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.669  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.001  -1.155   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.335  -0.385   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.669  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.003  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.339  -1.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.673  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.007  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.344  -0.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.677  -1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.011  -0.385   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.348  -1.155   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -6.673   1.155   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.011   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
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   23                                                  
CONECT   21   20                                                            
CONECT   22    6                                                            
CONECT   23   20                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

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3D PDB for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)
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SMILES for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)
CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O
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INCHI for NP0336101 ((Z)-15-Oxo-11-eicosenoic acid)
InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+
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Synonyms
ValueSource
(Z)-15-oxo-11-EicosenoateGenerator
(11E)-15-Oxoicos-11-enoateGenerator
Chemical FormulaC20H36O3
Average Mass324.4980 Da
Monoisotopic Mass324.26645 Da
IUPAC Name(11E)-15-oxoicos-11-enoic acid
Traditional Name(11E)-15-oxoicos-11-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC(=O)CC\C=C\CCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C20H36O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h9,11H,2-8,10,12-18H2,1H3,(H,22,23)/b11-9+
InChI KeyBMSUKKKAAVHUEW-PKNBQFBNSA-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
    • 

  • Ketone
    • 

  • 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 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
logP6.65ALOGPS
logP6.49ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity97.25 m³·mol⁻¹ChemAxon
Polarizability41.67 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029797  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001005  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124089052  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References