NP-MRD: Showing NP-Card for erythro-8,10-Pentatriacontanediol (NP0336373)

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Record Information

Version

2.0

Created at

2024-09-11 05:57:06 UTC

Updated at

2024-09-11 05:57:06 UTC

NP-MRD ID

NP0336373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythro-8,10-Pentatriacontanediol

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308292D          

 37 36  0  0  0  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    7.7487    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 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  8  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
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
M  END


  Mrv2104 05262308292D          

 37 36  0  0  0  0            999 V2000
  -15.5645    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7275    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1355    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5841    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7066    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9921    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2776    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5632    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8487    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1342    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4198    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9908    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2763    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    8.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7262    7.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    7.7487    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 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  8  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
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336373

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C35H72O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-35(37)33-34(36)31-29-27-8-6-4-2/h34-37H,3-33H2,1-2H3

> <INCHI_KEY>
MFPJMDCXGYIZMF-UHFFFAOYNA-N

> <FORMULA>
C35H72O2

> <MOLECULAR_WEIGHT>
524.959

> <EXACT_MASS>
524.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
74.83929275675817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentatriacontane-8,10-diol

> <JCHEM_LOGP>
13.177398117666666

> <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>
166.1326

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
pentatriacontane-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     -29.054  16.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.291  16.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -27.720  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.958  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.386  16.774   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.624  16.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -25.053  16.004   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.290  16.004   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -23.719  16.774   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.385  16.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.052  16.774   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.718  16.004   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.384  16.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.051  16.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.717  16.774   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.383  16.004   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.049  16.774   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.716  16.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.382  16.774   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.048  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.715  16.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.381  16.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.047  16.774   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.714  16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.380  16.774   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.046  16.004   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.957  16.774   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.287  16.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.623  16.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.621  16.004   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.289  16.774   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.955  16.774   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.622  16.774   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.956  16.004   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.288  16.004   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.956  14.464   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.288  14.464   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   27                                                       
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   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   28                                                       
CONECT   27    8   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   34                                                       
CONECT   32   30   35                                                       
CONECT   33   34   35                                                       
CONECT   34   31   33   36                                                  
CONECT   35   32   33   37                                                  
CONECT   36   34                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₇₂O₂

Average Mass

524.9590 Da

Monoisotopic Mass

524.55323 Da

IUPAC Name

pentatriacontane-8,10-diol

Traditional Name

pentatriacontane-8,10-diol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCCC

InChI Identifier

InChI=1/C35H72O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-35(37)33-34(36)31-29-27-8-6-4-2/h34-37H,3-33H2,1-2H3

InChI Key

MFPJMDCXGYIZMF-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	13.18	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	32	ChemAxon
Refractivity	166.13 m³·mol⁻¹	ChemAxon
Polarizability	74.84 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-Pentatriacontanediol (NP0336373)

MOL for NP0336373 (erythro-8,10-Pentatriacontanediol)

3D MOL for NP0336373 (erythro-8,10-Pentatriacontanediol)

3D SDF for NP0336373 (erythro-8,10-Pentatriacontanediol)

3D-SDF for NP0336373 (erythro-8,10-Pentatriacontanediol)

PDB for NP0336373 (erythro-8,10-Pentatriacontanediol)

3D PDB for NP0336373 (erythro-8,10-Pentatriacontanediol)

SMILES for NP0336373 (erythro-8,10-Pentatriacontanediol)

INCHI for NP0336373 (erythro-8,10-Pentatriacontanediol)

Structure for NP0336373 (erythro-8,10-Pentatriacontanediol)

3D Structure for NP0336373 (erythro-8,10-Pentatriacontanediol)