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Showing NP-Card for erythro-6,8-Hexatriacontanediol (NP0335110)

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Record Information
Version2.0
Created at2024-09-10 23:56:04 UTC
Updated at2024-09-10 23:56:04 UTC
NP-MRD IDNP0335110
Secondary Accession NumbersNone
Natural Product Identification
Common Nameerythro-6,8-Hexatriacontanediol
DescriptionErythro-6,8-Hexatriacontanediol 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-6,8-Hexatriacontanediol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335110 (erythro-6,8-Hexatriacontanediol)


  Mrv2104 05262302282D          

 38 37  0  0  0  0            999 V2000
  -17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9441    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2296    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5151    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3717    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9428    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2283    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    8.4631    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 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  6  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
 35 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
M  END
Download

3D MOL for NP0335110 (erythro-6,8-Hexatriacontanediol)

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3D SDF for NP0335110 (erythro-6,8-Hexatriacontanediol)

  Mrv2104 05262302282D          

 38 37  0  0  0  0            999 V2000
  -17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6586    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9441    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2296    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5151    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3717    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6573    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9428    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2283    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0849    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3704    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2270    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3466    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2032    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    8.4631    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 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30  6  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
 35 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335110

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C36H74O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-6-4-2/h35-38H,3-34H2,1-2H3

> <INCHI_KEY>
KGHDZWXKKZDUJI-UHFFFAOYNA-N

> <FORMULA>
C36H74O2

> <MOLECULAR_WEIGHT>
538.986

> <EXACT_MASS>
538.568881623

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.61685395259464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexatriacontane-6,8-diol

> <JCHEM_LOGP>
13.621966782666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027470301905

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221442789168

> <JCHEM_PKA_STRONGEST_BASIC>
-2.720832777780089

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
170.7336

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexatriacontane-6,8-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335110 (erythro-6,8-Hexatriacontanediol)
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PDB for NP0335110 (erythro-6,8-Hexatriacontanediol)
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     -32.697  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.981  18.108   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.648  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -30.030  17.338   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.314  18.108   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -28.696  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -27.363  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.029  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.695  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -23.362  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.028  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.694  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.361  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.027  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.693  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.359  18.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.026  17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.692  18.108   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.358  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.025  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.691  17.338   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.357  18.108   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.024  17.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.690  18.108   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.356  17.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.023  18.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.689  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.645  18.108   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.980  17.338   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.978  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.647  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.312  18.108   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.979  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.313  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.646  17.338   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.313  15.798   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.646  15.798   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   30                                                       
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   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   31                                                       
CONECT   30    6   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   35                                                       
CONECT   33   31   36                                                       
CONECT   34   35   36                                                       
CONECT   35   32   34   37                                                  
CONECT   36   33   34   38                                                  
CONECT   37   35                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

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3D PDB for NP0335110 (erythro-6,8-Hexatriacontanediol)
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SMILES for NP0335110 (erythro-6,8-Hexatriacontanediol)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
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INCHI for NP0335110 (erythro-6,8-Hexatriacontanediol)
InChI=1/C36H74O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-6-4-2/h35-38H,3-34H2,1-2H3
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SynonymsNot Available
Chemical FormulaC36H74O2
Average Mass538.9860 Da
Monoisotopic Mass538.56888 Da
IUPAC Namehexatriacontane-6,8-diol
Traditional Namehexatriacontane-6,8-diol
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
InChI Identifier
InChI=1/C36H74O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-6-4-2/h35-38H,3-34H2,1-2H3
InChI KeyKGHDZWXKKZDUJI-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
logP13.62ChemAxon
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 Count33ChemAxon
Refractivity170.73 m³·mol⁻¹ChemAxon
Polarizability77.62 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