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Showing NP-Card for erythro-7,9-Octacosanediol (NP0335354)

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Record Information
Version2.0
Created at2024-09-11 01:12:57 UTC
Updated at2024-09-11 01:12:57 UTC
NP-MRD IDNP0335354
Secondary Accession NumbersNone
Natural Product Identification
Common Nameerythro-7,9-Octacosanediol
DescriptionErythro-7,9-Octacosanediol 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. Based on a literature review very few articles have been published on erythro-7,9-Octacosanediol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335354 (erythro-7,9-Octacosanediol)


  Mrv2104 05262303452D          

 30 29  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -5.1927    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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  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
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
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3D MOL for NP0335354 (erythro-7,9-Octacosanediol)

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3D SDF for NP0335354 (erythro-7,9-Octacosanediol)

  Mrv2104 05262303452D          

 30 29  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -5.1927    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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  8  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
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3

> <INCHI_KEY>
UQSRQSQPEYAPQO-UHFFFAOYNA-N

> <FORMULA>
C28H58O2

> <MOLECULAR_WEIGHT>
426.77

> <EXACT_MASS>
426.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.24570655112615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octacosane-7,9-diol

> <JCHEM_LOGP>
10.065417462666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027372582878

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221345069332

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832863263345

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.9256

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
octacosane-7,9-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335354 (erythro-7,9-Octacosanediol)
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PDB for NP0335354 (erythro-7,9-Octacosanediol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -21.917 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.092 -11.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.584 -11.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.758 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.250 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.425 -11.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.916 -11.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.091 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.583 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.249 -11.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.915 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.582 -11.233   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.248 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.914 -11.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.581 -12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.247 -11.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.913 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.579 -11.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.246 -12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.912 -11.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.578 -12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.757 -11.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.755 -11.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.424 -12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.089 -12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.756 -12.003   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.090 -11.233   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.423 -11.233   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.090  -9.693   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       3.423  -9.693   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   22                                                       
CONECT    9    7   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   23                                                       
CONECT   22    8   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   27                                                       
CONECT   25   23   28                                                       
CONECT   26   27   28                                                       
CONECT   27   24   26   29                                                  
CONECT   28   25   26   30                                                  
CONECT   29   27                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

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3D PDB for NP0335354 (erythro-7,9-Octacosanediol)
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SMILES for NP0335354 (erythro-7,9-Octacosanediol)
CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC
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INCHI for NP0335354 (erythro-7,9-Octacosanediol)
InChI=1/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3
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SynonymsNot Available
Chemical FormulaC28H58O2
Average Mass426.7700 Da
Monoisotopic Mass426.44368 Da
IUPAC Nameoctacosane-7,9-diol
Traditional Nameoctacosane-7,9-diol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC
InChI Identifier
InChI=1/C28H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-8-6-4-2/h27-30H,3-26H2,1-2H3
InChI KeyUQSRQSQPEYAPQO-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound 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
    • 

  • 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
logP10.07ChemAxon
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity133.93 m³·mol⁻¹ChemAxon
Polarizability60.25 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available