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Showing NP-Card for 28-Methyl-27-nonacosenoic acid (NP0335020)

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Record Information
Version2.0
Created at2024-09-10 23:32:08 UTC
Updated at2024-09-10 23:32:09 UTC
NP-MRD IDNP0335020
Secondary Accession NumbersNone
Natural Product Identification
Common Name28-Methyl-27-nonacosenoic acid
Description28-Methyl-27-nonacosenoic acid 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. 28-Methyl-27-nonacosenoic acid is a weakly acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335020 (28-Methyl-27-nonacosenoic acid)


  Mrv0541 05061306152D          

 32 31  0  0  0  0            999 V2000
   20.1157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    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
   13.6855    0.0000    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
   14.3999    0.4125    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
   15.1144    0.0000    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
   15.8289    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
   16.5434    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
   17.2578    0.4125    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
   17.9723    0.0000    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
   18.6868    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
   19.4012    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
   -0.6039    0.0000    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
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3D MOL for NP0335020 (28-Methyl-27-nonacosenoic acid)

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3D SDF for NP0335020 (28-Methyl-27-nonacosenoic acid)

  Mrv0541 05061306152D          

 32 31  0  0  0  0            999 V2000
   20.1157    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4012   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710    0.4125    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
   13.6855    0.0000    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
   14.3999    0.4125    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
   15.1144    0.0000    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
   15.8289    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
   16.5434    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
   17.2578    0.4125    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
   17.9723    0.0000    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
   18.6868    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
   19.4012    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
   -0.6039    0.0000    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
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29  1  1  0  0  0  0
 29  2  1  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)

> <INCHI_KEY>
ZMHHQHCAPNQNJR-UHFFFAOYSA-N

> <FORMULA>
C30H58O2

> <MOLECULAR_WEIGHT>
450.7803

> <EXACT_MASS>
450.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
63.51503916924651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
28-methylnonacos-27-enoic acid

> <ALOGPS_LOGP>
9.88

> <JCHEM_LOGP>
11.917415037666665

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
142.29520000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
28-methylnonacos-27-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335020 (28-Methyl-27-nonacosenoic acid)
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PDB for NP0335020 (28-Methyl-27-nonacosenoic acid)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      37.549   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.216  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.545   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.879   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.213   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.546   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.880   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.214   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.547   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.881   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.215   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.548   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.882   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.216   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   29                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29    1    2   27                                                  
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   62    0
END

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3D PDB for NP0335020 (28-Methyl-27-nonacosenoic acid)
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SMILES for NP0335020 (28-Methyl-27-nonacosenoic acid)
CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
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INCHI for NP0335020 (28-Methyl-27-nonacosenoic acid)
InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)
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View in JSmol
Synonyms
ValueSource
28-Methyl-27-nonacosenoateGenerator
28-Methylnonacos-27-enoateGenerator
Chemical FormulaC30H58O2
Average Mass450.7803 Da
Monoisotopic Mass450.44368 Da
IUPAC Name28-methylnonacos-27-enoic acid
Traditional Name28-methylnonacos-27-enoic acid
CAS Registry NumberNot Available
SMILES
CC(C)=CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C30H58O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h27H,3-26,28H2,1-2H3,(H,31,32)
InChI KeyZMHHQHCAPNQNJR-UHFFFAOYSA-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 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
    • 

  • Branched fatty acid
    • 

  • Unsaturated 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 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
logP9.88ALOGPS
logP11.92ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity142.3 m³·mol⁻¹ChemAxon
Polarizability63.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031951  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008642  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85742837  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References