NP-MRD: Showing NP-Card for Aleuriaxanthin (NP0048639)

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Record Information

Version

2.0

Created at

2022-03-17 20:59:47 UTC

Updated at

2022-03-17 20:59:47 UTC

NP-MRD ID

NP0048639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aleuriaxanthin

Description

Aleuriaxanthin 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. Aleuriaxanthin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Aleuriaxanthin has been detected, but not quantified in, mushrooms. Aleuriaxanthin is found in Aleuria aurantia . This could make aleuriaxanthin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061309242D          

 41 41  0  0  0  0            999 V2000
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2861    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  2  0  0  0  0
 31  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33  4  1  0  0  0  0
 33 18  2  0  0  0  0
 33 20  1  0  0  0  0
 34  5  1  0  0  0  0
 34 21  2  0  0  0  0
 34 22  1  0  0  0  0
 35  6  1  0  0  0  0
 35 23  2  0  0  0  0
 35 26  1  0  0  0  0
 36  7  1  0  0  0  0
 36 24  2  0  0  0  0
 36 27  1  0  0  0  0
 37  8  1  0  0  0  0
 37 25  1  0  0  0  0
 38 28  1  0  0  0  0
 38 37  2  0  0  0  0
 39 29  1  0  0  0  0
 39 31  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
M  END


  Mrv0541 05061309242D          

 41 41  0  0  0  0            999 V2000
   11.4315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2861    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  2  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  1  0  0  0  0
 30 16  1  0  0  0  0
 31  1  2  0  0  0  0
 31  2  1  0  0  0  0
 32  3  1  0  0  0  0
 32 17  2  0  0  0  0
 32 19  1  0  0  0  0
 33  4  1  0  0  0  0
 33 18  2  0  0  0  0
 33 20  1  0  0  0  0
 34  5  1  0  0  0  0
 34 21  2  0  0  0  0
 34 22  1  0  0  0  0
 35  6  1  0  0  0  0
 35 23  2  0  0  0  0
 35 26  1  0  0  0  0
 36  7  1  0  0  0  0
 36 24  2  0  0  0  0
 36 27  1  0  0  0  0
 37  8  1  0  0  0  0
 37 25  1  0  0  0  0
 38 28  1  0  0  0  0
 38 37  2  0  0  0  0
 39 29  1  0  0  0  0
 39 31  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 30  1  0  0  0  0
 40 38  1  0  0  0  0
 41 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C(O)CC\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/C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-31(2)39(41)29-27-36(7)24-15-22-34(5)21-13-19-32(3)17-11-12-18-33(4)20-14-23-35(6)26-28-38-37(8)25-16-30-40(38,9)10/h11-15,17-24,26,28,39,41H,1,16,25,27,29-30H2,2-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,32-17-,33-18+,34-21+,35-23-,36-24-

> <INCHI_KEY>
QNZZRCYICVHHEE-RBXKNNLHSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
72.71592146981496

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6Z,8E,10E,12E,14Z,16E,18E,20E,22Z,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-1,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
10.355079063

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098928221235038

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4433287960317944

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
195.1519

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z,8E,10E,12E,14Z,16E,18E,20E,22Z,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-1,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.673   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.341   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006  10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.524  11.817   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.534  10.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      25.340  11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13   19   21                                                       
CONECT   14   20   23                                                       
CONECT   15   22   24                                                       
CONECT   16   25   30                                                       
CONECT   17   11   32                                                       
CONECT   18   12   33                                                       
CONECT   19   13   32                                                       
CONECT   20   14   33                                                       
CONECT   21   13   34                                                       
CONECT   22   15   34                                                       
CONECT   23   14   35                                                       
CONECT   24   15   36                                                       
CONECT   25   16   37                                                       
CONECT   26   28   35                                                       
CONECT   27   29   36                                                       
CONECT   28   26   38                                                       
CONECT   29   27   39                                                       
CONECT   30   16   40                                                       
CONECT   31    1    2   39                                                  
CONECT   32    3   17   19                                                  
CONECT   33    4   18   20                                                  
CONECT   34    5   21   22                                                  
CONECT   35    6   23   26                                                  
CONECT   36    7   24   27                                                  
CONECT   37    8   25   38                                                  
CONECT   38   28   37   40                                                  
CONECT   39   29   31   41                                                  
CONECT   40    9   10   30   38                                             
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Value	Source
(2'r)-1',16'-Didehydro-1',2'-dihydro-beta,psi-caroten-2'-ol	HMDB
1',16'-Didehydro-1',2'-dihydro-b,y-caroten-2'-ol	HMDB

Chemical Formula

C₄₀H₅₆O

Average Mass

552.8720 Da

Monoisotopic Mass

552.43312 Da

IUPAC Name

(6Z,8E,10E,12E,14Z,16E,18E,20E,22Z,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-1,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol

Traditional Name

(6Z,8E,10E,12E,14Z,16E,18E,20E,22Z,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohex-1-en-1-yl)pentacosa-1,6,8,10,12,14,16,18,20,22,24-undecaen-3-ol

CAS Registry Number

51599-07-6

SMILES

CC(=C)C(O)CC\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/C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H56O/c1-31(2)39(41)29-27-36(7)24-15-22-34(5)21-13-19-32(3)17-11-12-18-33(4)20-14-23-35(6)26-28-38-37(8)25-16-30-40(38,9)10/h11-15,17-24,26,28,39,41H,1,16,25,27,29-30H2,2-10H3/b12-11+,19-13+,20-14+,22-15+,28-26+,32-17-,33-18+,34-21+,35-23-,36-24-

InChI Key

QNZZRCYICVHHEE-RBXKNNLHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Aleuria aurantia	Fungi	KNApSAcK
Pleurotus ostreatus	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	9.03	ALOGPS
logP	10.36	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.1	ChemAxon
pKa (Strongest Basic)	-1.4	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	14	ChemAxon
Refractivity	195.15 m³·mol⁻¹	ChemAxon
Polarizability	72.72 Å³	ChemAxon
Number of Rings	1	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

HMDB0036910

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015874

KNApSAcK ID

C00022849

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

131752086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aleuriaxanthin (NP0048639)

MOL for NP0048639 (Aleuriaxanthin)

3D MOL for NP0048639 (Aleuriaxanthin)

3D SDF for NP0048639 (Aleuriaxanthin)

3D-SDF for NP0048639 (Aleuriaxanthin)

PDB for NP0048639 (Aleuriaxanthin)

3D PDB for NP0048639 (Aleuriaxanthin)

SMILES for NP0048639 (Aleuriaxanthin)

INCHI for NP0048639 (Aleuriaxanthin)

Structure for NP0048639 (Aleuriaxanthin)

3D Structure for NP0048639 (Aleuriaxanthin)