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Showing NP-Card for hentriacontane-6,8-diol (NP0196788)

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Record Information
Version2.0
Created at2022-09-04 14:56:04 UTC
Updated at2022-09-04 14:56:04 UTC
NP-MRD IDNP0196788
Secondary Accession NumbersNone
Natural Product Identification
Common Namehentriacontane-6,8-diol
DescriptionErythro-6,8-Hentriacontanediol, also known as erythro-form, 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. Erythro-6,8-Hentriacontanediol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, erythro-6,8-Hentriacontanediol has been detected, but not quantified in, fats and oils and herbs and spices. hentriacontane-6,8-diol is found in Carthamus tinctorius. This could make erythro-6,8-hentriacontanediol a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0196788 (hentriacontane-6,8-diol)


  Mrv0541 05061312222D          

 33 32  0  0  0  0            999 V2000
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.0342    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  7  1  0  0  0  0
  9  8  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  6  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
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
Download

3D MOL for NP0196788 (hentriacontane-6,8-diol)

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3D SDF for NP0196788 (hentriacontane-6,8-diol)

  Mrv0541 05061312222D          

 33 32  0  0  0  0            999 V2000
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.0342    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  7  1  0  0  0  0
  9  8  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 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25  6  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
 30 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196788

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C31H64O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)29-30(32)27-25-6-4-2/h30-33H,3-29H2,1-2H3

> <INCHI_KEY>
QNOXEINYPHZJBN-UHFFFAOYSA-N

> <FORMULA>
C31H64O2

> <MOLECULAR_WEIGHT>
468.8387

> <EXACT_MASS>
468.490631292

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36074018852095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane-6,8-diol

> <ALOGPS_LOGP>
9.94

> <JCHEM_LOGP>
11.399123457666667

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301903

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
147.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0196788 (hentriacontane-6,8-diol)
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PDB for NP0196788 (hentriacontane-6,8-diol)
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     -26.744  15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.267  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.410  14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.933  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -24.076  15.441   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.599  15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -22.743  14.671   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.409  15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.075  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.742  15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.408  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.074  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.741  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.407  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.073  14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.739  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.406  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.072  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.738  14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.405  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.071  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.737  15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.404  14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.070  15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.266  14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.264  14.671   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.932  15.441   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.597  15.441   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.265  15.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.598  14.671   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.931  14.671   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.598  13.131   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.931  13.131   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   25                                                       
CONECT    7    5    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   26                                                       
CONECT   25    6   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   30                                                       
CONECT   28   26   31                                                       
CONECT   29   30   31                                                       
CONECT   30   27   29   32                                                  
CONECT   31   28   29   33                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

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3D PDB for NP0196788 (hentriacontane-6,8-diol)
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SMILES for NP0196788 (hentriacontane-6,8-diol)
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
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INCHI for NP0196788 (hentriacontane-6,8-diol)
InChI=1S/C31H64O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)29-30(32)27-25-6-4-2/h30-33H,3-29H2,1-2H3
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Synonyms
ValueSource
6,8-HentriacontanediolHMDB
Erythro-formHMDB
Chemical FormulaC31H64O2
Average Mass468.8387 Da
Monoisotopic Mass468.49063 Da
IUPAC Namehentriacontane-6,8-diol
Traditional Namehentriacontane-6,8-diol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
InChI Identifier
InChI=1S/C31H64O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31(33)29-30(32)27-25-6-4-2/h30-33H,3-29H2,1-2H3
InChI KeyQNOXEINYPHZJBN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Carthamus tinctoriusLOTUS Database
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
    • 

  • 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
logP9.94ALOGPS
logP11.4ChemAxon
logS-7.3ALOGPS
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 Count28ChemAxon
Refractivity147.73 m³·mol⁻¹ChemAxon
Polarizability66.36 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041068  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020943  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101664408  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]