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Showing NP-Card for 15-Nonacosanol (NP0047571)

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Record Information
Version2.0
Created at2022-03-17 20:42:21 UTC
Updated at2022-03-17 20:42:22 UTC
NP-MRD IDNP0047571
Secondary Accession NumbersNone
Natural Product Identification
Common Name15-Nonacosanol
Description15-Nonacosanol, also known as nonacosan-15-ol, belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Thus, 15-nonacosanol is considered to be a fatty alcohol lipid molecule. 15-Nonacosanol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 15-Nonacosanol has been detected, but not quantified in, a few different foods, such as brassicas, common pea, and fruits. 15-Nonacosanol is found in Pinus wallichiana. This could make 15-nonacosanol a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047571 (15-Nonacosanol)


  Mrv0541 05061306582D          

 30 29  0  0  0  0            999 V2000
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7387   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
Download

3D MOL for NP0047571 (15-Nonacosanol)

Download
3D SDF for NP0047571 (15-Nonacosanol)

  Mrv0541 05061306582D          

 30 29  0  0  0  0            999 V2000
   -8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4532   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7387   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1230   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0243   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5507   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4506   -3.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  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 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3

> <INCHI_KEY>
KENDAPSPCLAHAG-UHFFFAOYSA-N

> <FORMULA>
C29H60O

> <MOLECULAR_WEIGHT>
424.7861

> <EXACT_MASS>
424.464416542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
62.04583594883494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonacosan-15-ol

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
11.969498660666666

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.484172992642346

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748227330182367

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
136.9007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonacosan-15-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047571 (15-Nonacosanol)
Download
PDB for NP0047571 (15-Nonacosanol)
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     -15.964  -8.566   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.379  -8.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.630  -9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.046  -9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.296  -8.566   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.712  -8.566   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.963  -9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.378  -9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.629  -8.566   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.045  -8.566   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.295  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.711  -9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.962  -8.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.377  -8.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.628  -9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.044  -9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.294  -8.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.710  -8.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.961  -9.336   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.376  -9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.627  -8.566   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.043  -8.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.293  -9.336   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.709  -9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.041  -8.566   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.375  -8.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.374  -9.336   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.042  -9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.708  -8.566   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.708  -7.026   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    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   29                                                       
CONECT   29   27   28   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

Download
3D PDB for NP0047571 (15-Nonacosanol)
Download
SMILES for NP0047571 (15-Nonacosanol)
CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC
Download
INCHI for NP0047571 (15-Nonacosanol)
InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Nonacosan-15-olHMDB
Chemical FormulaC29H60O
Average Mass424.7861 Da
Monoisotopic Mass424.46442 Da
IUPAC Namenonacosan-15-ol
Traditional Namenonacosan-15-ol
CAS Registry Number2764-81-0
SMILES
CCCCCCCCCCCCCCC(O)CCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C29H60O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(30)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChI KeyKENDAPSPCLAHAG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pinus wallichianaLOTUS Database
Pisum sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentLong-chain fatty alcohols  
Alternative Parents
Substituents
  • Long chain fatty alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP10.34ALOGPS
logP11.97ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)18.48ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity136.9 m³·mol⁻¹ChemAxon
Polarizability62.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033180  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011191  
KNApSAcK IDC00035141  
Chemspider ID13426415  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18459409  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References