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Showing NP-Card for 1,24-Tetracosanediol (NP0335041)

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Record Information
Version2.0
Created at2024-09-10 23:37:37 UTC
Updated at2024-09-10 23:37:38 UTC
NP-MRD IDNP0335041
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,24-Tetracosanediol
Description1,24-Tetracosanediol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1,24-tetracosanediol is considered to be a fatty alcohol lipid molecule. 1,24-Tetracosanediol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 1,24-Tetracosanediol has been detected, but not quantified in, pomes. This could make 1,24-tetracosanediol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335041 (1,24-Tetracosanediol)


  Mrv0541 02241208062D          

 26 25  0  0  0  0            999 V2000
   -2.1232    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0414    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
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3D MOL for NP0335041 (1,24-Tetracosanediol)

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3D SDF for NP0335041 (1,24-Tetracosanediol)

  Mrv0541 02241208062D          

 26 25  0  0  0  0            999 V2000
   -2.1232    1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -2.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232   -1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.0414    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C24H50O2/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,1-24H2

> <INCHI_KEY>
SPUHPCYLASTIGZ-UHFFFAOYSA-N

> <FORMULA>
C24H50O2

> <MOLECULAR_WEIGHT>
370.6526

> <EXACT_MASS>
370.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
52.585207597728356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetracosane-1,24-diol

> <ALOGPS_LOGP>
9.02

> <JCHEM_LOGP>
8.260016629333332

> <ALOGPS_LOGS>
-6.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6912294139966564

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
116.08359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.26e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetracosane-1,24-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335041 (1,24-Tetracosanediol)
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PDB for NP0335041 (1,24-Tetracosanediol)
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  O   UNK     0      -3.963   1.944   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.617   2.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.617   4.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.271   4.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.074   4.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.074   2.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.271   1.944   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.617   2.692   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.963   1.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.963   0.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.617  -0.449   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.617  -1.944   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.963  -2.692   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.963  -4.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.617  -4.936   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.271  -4.188   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.074  -4.936   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.271  -4.188   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.617  -4.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.963  -4.188   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.963  -2.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.617  -1.944   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.617  -0.449   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.271   0.299   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.074  -0.449   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.074  -1.944   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                                                       
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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

Download
3D PDB for NP0335041 (1,24-Tetracosanediol)
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SMILES for NP0335041 (1,24-Tetracosanediol)
OCCCCCCCCCCCCCCCCCCCCCCCCO
Download
INCHI for NP0335041 (1,24-Tetracosanediol)
InChI=1S/C24H50O2/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,1-24H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H50O2
Average Mass370.6526 Da
Monoisotopic Mass370.38108 Da
IUPAC Nametetracosane-1,24-diol
Traditional Nametetracosane-1,24-diol
CAS Registry NumberNot Available
SMILES
OCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C24H50O2/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26/h25-26H,1-24H2
InChI KeySPUHPCYLASTIGZ-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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP9.02ALOGPS
logP8.26ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity116.08 m³·mol⁻¹ChemAxon
Polarizability52.59 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030885  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002848  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12593475  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available