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Showing NP-Card for (15Z)-tetracosenoate (NP0334282)

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Record Information
Version2.0
Created at2024-09-09 22:58:47 UTC
Updated at2024-09-09 22:58:47 UTC
NP-MRD IDNP0334282
Secondary Accession NumbersNone
Natural Product Identification
Common Name(15Z)-tetracosenoate
Description(15Z)-tetracosenoate, also known as nervonate or (Z)-15-tetracosenoic acid, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms (15z)-tetracosenoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (15Z)-tetracosenoate can be found in a number of food items such as flaxseed, star fruit, sweet basil, and breadnut tree seed, which makes (15z)-tetracosenoate a potential biomarker for the consumption of these food products.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334282 ((15Z)-tetracosenoate)


  Mrv2104 05252301312D          

 28 27  0  0  0  0            999 V2000
   -0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2816    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    3.4618    0.0000 H   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 27  1  0  0  0  0
  9 10  2  0  0  0  0
 10 28  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1  26  -1
M  END
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3D MOL for NP0334282 ((15Z)-tetracosenoate)

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3D SDF for NP0334282 ((15Z)-tetracosenoate)

  Mrv2104 05252301312D          

 28 27  0  0  0  0            999 V2000
   -0.4342    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    3.4618    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2816    5.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    3.4618    0.0000 H   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 27  1  0  0  0  0
  9 10  2  0  0  0  0
 10 28  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  CHG  1  26  -1
M  END
> <DATABASE_ID>
NP0334282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9+

> <INCHI_KEY>
GWHCXVQVJPWHRF-MDZDMXLPSA-M

> <FORMULA>
C24H45O2

> <MOLECULAR_WEIGHT>
365.623

> <EXACT_MASS>
365.342504269

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.023824870941866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(15E)-tetracos-15-enoate

> <JCHEM_LOGP>
9.451210441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
125.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
nervonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334282 ((15Z)-tetracosenoate)
Download
PDB for NP0334282 ((15Z)-tetracosenoate)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.810   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.523   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.857   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.191   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.524   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.858   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.192   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.525   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.859   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.193   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.526   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      31.198   8.772   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.864   6.462   0.000  0.00  0.00           O-1
HETATM   27  H   UNK     0       9.859  10.312   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      11.193   6.462   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   27   10                                                  
CONECT   10    9   28   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   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

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3D PDB for NP0334282 ((15Z)-tetracosenoate)
Download
SMILES for NP0334282 ((15Z)-tetracosenoate)
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC([O-])=O
Download
INCHI for NP0334282 ((15Z)-tetracosenoate)
InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9+
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Synonyms
ValueSource
(15Z)-Tetracos-15-enoic acidGenerator
Chemical FormulaC24H45O2
Average Mass365.6230 Da
Monoisotopic Mass365.34250 Da
IUPAC Name(15E)-tetracos-15-enoate
Traditional Namenervonate
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/p-1/b10-9+
InChI KeyGWHCXVQVJPWHRF-MDZDMXLPSA-M
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 very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acids and conjugates  
Direct ParentVery long-chain fatty acids  
Alternative Parents
Substituents
  • Very long-chain fatty acid
    • 

  • Unsaturated fatty acid
    • 

  • Straight chain fatty acid
    • 

  • Carboxylic acid salt
    • 

  • 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
logP9.45ChemAxon
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity125.85 m³·mol⁻¹ChemAxon
Polarizability50.02 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 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 Compound22020490  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available