Np mrd loader

Showing NP-Card for Lycoxanthin (NP0048645)

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Record Information
Version2.0
Created at2022-03-17 20:59:52 UTC
Updated at2022-03-17 20:59:52 UTC
NP-MRD IDNP0048645
Secondary Accession NumbersNone
Natural Product Identification
Common NameLycoxanthin
DescriptionLycoxanthin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Lycoxanthin is found in Cladonia firma, Cladonia portentosa, Tamus communis , Equisetum fluviatile, Flavocetraria nivalis, Solanum dulcamara and Solanum lycopersicum . Lycoxanthin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048645 (Lycoxanthin)


  Mrv0541 02241215302D          

 41 40  0  0  0  0            999 V2000
   -0.3686    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -3.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5900    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    3.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    3.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    3.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
Download

3D MOL for NP0048645 (Lycoxanthin)

Download
3D SDF for NP0048645 (Lycoxanthin)

  Mrv0541 02241215302D          

 41 40  0  0  0  0            999 V2000
   -0.3686    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1066   -3.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   -3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066   -2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7708   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468    0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2948    2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329    3.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    3.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    2.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686   -0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    3.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C/C=C(\C)CC\C=C(/C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,34-19+,35-20+,36-24-,37-25+,38-26+,39-29+,40-31+

> <INCHI_KEY>
IFTRFNLCKUZSNG-VKELBHSXSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
69.58895870558823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6E,8E,10E,12Z,14E,16E,18E,20Z,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
10.651060662666664

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.6440173380742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079706816326345

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
199.5807000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E,8E,10E,12Z,14E,16E,18E,20Z,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048645 (Lycoxanthin)
Download
PDB for NP0048645 (Lycoxanthin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.688   0.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.066   1.653   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.306   0.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.683   1.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.096   3.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.061   0.826   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.061  -0.688   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.683  -1.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.683  -3.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.061  -3.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.306  -3.857   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.443  -5.372   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.066  -6.198   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.688  -5.372   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.550  -6.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.688  -3.994   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.688  -3.306   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.066  -3.994   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.306  -3.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.683  -3.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.821  -5.234   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.061  -3.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.061  -1.377   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.683  -0.688   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.683   0.826   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.061   1.653   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.443   1.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.443   3.306   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.066   4.132   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.826   3.306   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.101   1.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.550   3.857   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.688   5.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.928   6.198   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.306   5.647   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.168   4.132   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.928  -1.653   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.688  -0.688   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.688  -1.239   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.683   6.336   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.061   5.647   0.000  0.00  0.00           O+0
CONECT    1    2   38                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38    1   37   39                                                  
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

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3D PDB for NP0048645 (Lycoxanthin)
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SMILES for NP0048645 (Lycoxanthin)
CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C/C=C(\C)CC\C=C(/C)CO
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INCHI for NP0048645 (Lycoxanthin)
InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,34-19+,35-20+,36-24-,37-25+,38-26+,39-29+,40-31+
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SynonymsNot Available
Chemical FormulaC40H56O
Average Mass552.8720 Da
Monoisotopic Mass552.43312 Da
IUPAC Name(2E,6E,8E,10E,12Z,14E,16E,18E,20Z,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol
Traditional Name(2E,6E,8E,10E,12Z,14E,16E,18E,20Z,22E,24E,26Z)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-1-ol
CAS Registry Number19891-74-8
SMILES
CC(C)=CCC\C(C)=C/C=C/C(/C)=C/C=C\C(\C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C/C=C(\C)CC\C=C(/C)CO
InChI Identifier
InChI=1S/C40H56O/c1-33(2)18-12-21-36(5)24-15-27-37(6)25-13-22-34(3)19-10-11-20-35(4)23-14-26-38(7)28-16-29-39(8)30-17-31-40(9)32-41/h10-11,13-16,18-20,22-29,31,41H,12,17,21,30,32H2,1-9H3/b11-10+,22-13-,23-14-,27-15+,28-16+,34-19+,35-20+,36-24-,37-25+,38-26+,39-29+,40-31+
InChI KeyIFTRFNLCKUZSNG-VKELBHSXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cladonia firmaLOTUS Database
Cladonia portentosaLOTUS Database
Dioscorea communisPlant
Equisetum fluviatileLOTUS Database
Flavocetraria nivalisLOTUS Database
Solanum dulcamaraPlant
Solanum lycopersicumPlant
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • 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
logP8.76ALOGPS
logP10.65ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity199.58 m³·mol⁻¹ChemAxon
Polarizability69.59 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 IDFDB015885  
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