NP-MRD: Showing NP-Card for 1,7-Pentatriacontadien-11-ol (NP0334884)

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Record Information

Version

2.0

Created at

2024-09-10 22:55:35 UTC

Updated at

2024-09-10 22:55:35 UTC

NP-MRD ID

NP0334884

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,7-Pentatriacontadien-11-ol

Description

Based on a literature review very few articles have been published on 1,7-Pentatriacontadien-11-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262301272D          

 36 35  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   11.5717    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
   34.3322   10.7467    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
   33.6177   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    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  2  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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  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 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  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
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END


  Mrv2104 05262301272D          

 36 35  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   11.5717    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
   34.3322   10.7467    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
   33.6177   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    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  2  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  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  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 12  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  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
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334884

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C

> <INCHI_IDENTIFIER>
InChI=1/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+

> <INCHI_KEY>
MUCYVLDLUUTKSG-ORIPQNMZNA-N

> <FORMULA>
C35H68O

> <MOLECULAR_WEIGHT>
504.928

> <EXACT_MASS>
504.52701681

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.78230787591716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7E)-pentatriaconta-1,7-dien-11-ol

> <JCHEM_LOGP>
13.971001007666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.57776754929646

> <JCHEM_PKA_STRONGEST_BASIC>
-1.233884473937728

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
165.6674

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7E)-pentatriaconta-1,7-dien-11-ol

> <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      22.743  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      64.087  21.601   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.076  15.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      64.087  20.061   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      62.753  19.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      62.753  17.751   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      61.419  16.981   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      61.419  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.079  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.414  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      45.415  15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      60.086  14.671   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      58.752  15.441   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.418  14.671   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.085  15.441   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      54.751  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    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   27                                                       
CONECT   13   11   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   12   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   35                                                       
CONECT   35   33   34   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₈O

Average Mass

504.9280 Da

Monoisotopic Mass

504.52702 Da

IUPAC Name

(7E)-pentatriaconta-1,7-dien-11-ol

Traditional Name

(7E)-pentatriaconta-1,7-dien-11-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)CC\C=C\CCCCC=C

InChI Identifier

InChI=1/C35H68O/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-35(36)33-31-29-27-12-10-8-6-4-2/h4,27,29,35-36H,2-3,5-26,28,30-34H2,1H3/b29-27+

InChI Key

MUCYVLDLUUTKSG-ORIPQNMZNA-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	13.97	ChemAxon
pKa (Strongest Acidic)	18.58	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	165.67 m³·mol⁻¹	ChemAxon
Polarizability	72.78 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 1,7-Pentatriacontadien-11-ol (NP0334884)

MOL for NP0334884 (1,7-Pentatriacontadien-11-ol)

3D MOL for NP0334884 (1,7-Pentatriacontadien-11-ol)

3D SDF for NP0334884 (1,7-Pentatriacontadien-11-ol)

3D-SDF for NP0334884 (1,7-Pentatriacontadien-11-ol)

PDB for NP0334884 (1,7-Pentatriacontadien-11-ol)

3D PDB for NP0334884 (1,7-Pentatriacontadien-11-ol)

SMILES for NP0334884 (1,7-Pentatriacontadien-11-ol)

INCHI for NP0334884 (1,7-Pentatriacontadien-11-ol)

Structure for NP0334884 (1,7-Pentatriacontadien-11-ol)

3D Structure for NP0334884 (1,7-Pentatriacontadien-11-ol)