NP-MRD: Showing NP-Card for erythro-8,10-Hentriacontanediol (NP0336026)

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Record Information

Version

2.0

Created at

2024-09-11 04:23:39 UTC

Updated at

2024-09-11 04:23:39 UTC

NP-MRD ID

NP0336026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythro-8,10-Hentriacontanediol

Description

Based on a literature review very few articles have been published on erythro-8,10-Hentriacontanediol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306552D          

 33 32  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  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


  Mrv2104 05262306552D          

 33 32  0  0  0  0            999 V2000
  -13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2316    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5171    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0882    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3737    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6592    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9448    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8013    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    6.3197    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 21  1  0  0  0  0
 23  8  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  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>
NP0336026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

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

> <INCHI_KEY>
DUCBDPSSCKLKQI-UHFFFAOYNA-N

> <FORMULA>
C31H64O2

> <MOLECULAR_WEIGHT>
468.851

> <EXACT_MASS>
468.490631301

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
66.36873537002367

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hentriacontane-8,10-diol

> <JCHEM_LOGP>
11.399123457666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.580027371899462

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.877221344385916

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7208328638611983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
147.7286

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hentriacontane-8,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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     -24.434  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.577  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.243  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.766  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.909  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.576  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.099  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.765  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.432  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.098  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.764  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.431  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.097  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.763  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.429  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.096  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.762  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.428  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.095  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.761  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.242  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.427  14.107   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.908  13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.906  13.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.575  14.107   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.240  14.107   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.907  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.241  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.574  13.337   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.241  11.797   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.574  11.797   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   23                                                       
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   22                                                       
CONECT   22   21   24                                                       
CONECT   23    8   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₆₄O₂

Average Mass

468.8510 Da

Monoisotopic Mass

468.49063 Da

IUPAC Name

hentriacontane-8,10-diol

Traditional Name

hentriacontane-8,10-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

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

InChI Key

DUCBDPSSCKLKQI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	11.4	ChemAxon
pKa (Strongest Acidic)	14.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	147.73 m³·mol⁻¹	ChemAxon
Polarizability	66.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for erythro-8,10-Hentriacontanediol (NP0336026)

MOL for NP0336026 (erythro-8,10-Hentriacontanediol)

3D MOL for NP0336026 (erythro-8,10-Hentriacontanediol)

3D SDF for NP0336026 (erythro-8,10-Hentriacontanediol)

3D-SDF for NP0336026 (erythro-8,10-Hentriacontanediol)

PDB for NP0336026 (erythro-8,10-Hentriacontanediol)

3D PDB for NP0336026 (erythro-8,10-Hentriacontanediol)

SMILES for NP0336026 (erythro-8,10-Hentriacontanediol)

INCHI for NP0336026 (erythro-8,10-Hentriacontanediol)

Structure for NP0336026 (erythro-8,10-Hentriacontanediol)

3D Structure for NP0336026 (erythro-8,10-Hentriacontanediol)