Np mrd loader

Showing NP-Card for Anteisoheptacosan-1-ol (NP0046435)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-03-17 20:01:00 UTC
Updated at2022-03-17 20:01:00 UTC
NP-MRD IDNP0046435
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnteisoheptacosan-1-ol
DescriptionAnteisoheptacosan-1-ol 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. Anteisoheptacosan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046435 (Anteisoheptacosan-1-ol)


  Mrv0541 02241212592D          

 28 27  0  0  0  0            999 V2000
   -5.9812    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    4.0955    0.0000 C   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
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
Download

3D MOL for NP0046435 (Anteisoheptacosan-1-ol)

Download
3D SDF for NP0046435 (Anteisoheptacosan-1-ol)

  Mrv0541 02241212592D          

 28 27  0  0  0  0            999 V2000
   -5.9812    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5523    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8378    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1234    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2655    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8792    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0226    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7371    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805    3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    4.0955    0.0000 C   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
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046435

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(2)26-28/h27-28H,3-26H2,1-2H3

> <INCHI_KEY>
HDHVOYLIGDWPEG-UHFFFAOYSA-N

> <FORMULA>
C27H56O

> <MOLECULAR_WEIGHT>
396.7329

> <EXACT_MASS>
396.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
57.602038343897114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylhexacosan-1-ol

> <ALOGPS_LOGP>
10.18

> <JCHEM_LOGP>
10.950805402333334

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.41832291982244

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7410255548696645

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.82849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylhexacosan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046435 (Anteisoheptacosan-1-ol)
Download
PDB for NP0046435 (Anteisoheptacosan-1-ol)
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  C   UNK     0     -11.165   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.831   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.498   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.164   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.830   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.497   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.163   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.829   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.496   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.838   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.172   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.505   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.839   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.173   6.105   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.506   5.335   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.840   6.105   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.174   5.335   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.508   6.105   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.841   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.175   6.105   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.509   5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.842   6.105   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.176   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.510   6.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.843   5.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.177   6.105   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.499   6.105   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.831   7.645   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3   28                                                  
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                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

Download
3D PDB for NP0046435 (Anteisoheptacosan-1-ol)
Download
SMILES for NP0046435 (Anteisoheptacosan-1-ol)
CCCCCCCCCCCCCCCCCCCCCCCCC(C)CO
Download
INCHI for NP0046435 (Anteisoheptacosan-1-ol)
InChI=1S/C27H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(2)26-28/h27-28H,3-26H2,1-2H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC27H56O
Average Mass396.7329 Da
Monoisotopic Mass396.43312 Da
IUPAC Name2-methylhexacosan-1-ol
Traditional Name2-methylhexacosan-1-ol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C)CO
InChI Identifier
InChI=1S/C27H56O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(2)26-28/h27-28H,3-26H2,1-2H3
InChI KeyHDHVOYLIGDWPEG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. gemmiferaFooDB
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
logP10.18ALOGPS
logP10.95ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)17.42ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity127.83 m³·mol⁻¹ChemAxon
Polarizability57.6 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 IDFDB004325  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85975961  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available