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Showing NP-Card for Flavoxanthin (NP0048615)

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Record Information
Version2.0
Created at2022-03-17 20:59:17 UTC
Updated at2022-03-17 20:59:17 UTC
NP-MRD IDNP0048615
Secondary Accession NumbersNone
Natural Product Identification
Common NameFlavoxanthin
DescriptionFlavoxanthin 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. Flavoxanthin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Flavoxanthin has been detected, but not quantified in, several different foods, such as dandelions, alcoholic beverages, rose hips, beverages, and apricots. This could make flavoxanthin a potential biomarker for the consumption of these foods. Flavoxanthin is found in Acacia dealbata, Berberis spp., Brassica napus, Chrysanthemum spp., Citrus sinensis, Narcissus spp., Ranunculus acris , Rosa spp., Taraxacum platycarpum and Tulipa spp.. Flavoxanthin is a natural xanthophyll pigment with a golden-yellow color found in small quantities in a variety of plants.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048615 (Flavoxanthin)


  Mrv0541 05061309232D          

 43 45  0  0  0  0            999 V2000
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
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 29 16  2  0  0  0  0
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 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 36  1  0  0  0  0
 43 40  1  0  0  0  0
M  END
Download

3D MOL for NP0048615 (Flavoxanthin)

Download
3D SDF for NP0048615 (Flavoxanthin)

  Mrv0541 05061309232D          

 43 45  0  0  0  0            999 V2000
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4468    2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0788    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 22 21  2  0  0  0  0
 28  1  1  0  0  0  0
 28 15  2  0  0  0  0
 28 17  1  0  0  0  0
 29  2  1  0  0  0  0
 29 16  2  0  0  0  0
 29 19  1  0  0  0  0
 30  3  1  0  0  0  0
 30 18  2  0  0  0  0
 30 21  1  0  0  0  0
 31  4  1  0  0  0  0
 31 20  2  0  0  0  0
 32  5  1  0  0  0  0
 32 23  2  0  0  0  0
 33 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 27  1  0  0  0  0
 35 22  1  0  0  0  0
 35 32  1  0  0  0  0
 36 24  1  0  0  0  0
 36 31  1  0  0  0  0
 37 24  2  0  0  0  0
 38  6  1  0  0  0  0
 38  7  1  0  0  0  0
 38 25  1  0  0  0  0
 38 35  1  0  0  0  0
 39  8  1  0  0  0  0
 39  9  1  0  0  0  0
 39 26  1  0  0  0  0
 39 37  1  0  0  0  0
 40 10  1  0  0  0  0
 40 27  1  0  0  0  0
 40 37  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 36  1  0  0  0  0
 43 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11-,17-13-,19-14+,22-21+,28-15+,29-16+,30-18-,31-20-

> <INCHI_KEY>
JRHJXXLCNATYLS-BGZKMDTMSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.22181221357957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
7.7325412763333325

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21727233987641

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128958926789295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3909953909044286

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
193.62630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048615 (Flavoxanthin)
Download
PDB for NP0048615 (Flavoxanthin)
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       8.920   8.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.540   8.177   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.160   5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.901   1.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.901   3.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.914   0.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.934   0.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.429   5.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.840   8.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.300   8.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.460   5.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.610   6.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.530   6.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.920   5.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.230   6.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220   5.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.540   5.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.080   5.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.160   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.850   1.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.150   6.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.770   6.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.390   4.176   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.390   1.509   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.850   4.176   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.080   2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      18.160   0.175   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   18                                                       
CONECT   14   19   20                                                       
CONECT   15   11   28                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   13   30                                                       
CONECT   19   14   29                                                       
CONECT   20   14   31                                                       
CONECT   21   22   30                                                       
CONECT   22   21   35                                                       
CONECT   23   32   33                                                       
CONECT   24   36   37                                                       
CONECT   25   33   38                                                       
CONECT   26   34   39                                                       
CONECT   27   34   40                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   19                                                  
CONECT   30    3   18   21                                                  
CONECT   31    4   20   36                                                  
CONECT   32    5   23   35                                                  
CONECT   33   23   25   41                                                  
CONECT   34   26   27   42                                                  
CONECT   35   22   32   38                                                  
CONECT   36   24   31   43                                                  
CONECT   37   24   39   40                                                  
CONECT   38    6    7   25   35                                             
CONECT   39    8    9   26   37                                             
CONECT   40   10   27   37   43                                             
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

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3D PDB for NP0048615 (Flavoxanthin)
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SMILES for NP0048615 (Flavoxanthin)
C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1
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INCHI for NP0048615 (Flavoxanthin)
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11-,17-13-,19-14+,22-21+,28-15+,29-16+,30-18-,31-20-
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View in JSmol
SynonymsNot Available
Chemical FormulaC40H56O3
Average Mass584.8708 Da
Monoisotopic Mass584.42295 Da
IUPAC Name2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol
Traditional Name2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
CAS Registry Number512-29-8
SMILES
C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1
InChI Identifier
InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11-,17-13-,19-14+,22-21+,28-15+,29-16+,30-18-,31-20-
InChI KeyJRHJXXLCNATYLS-BGZKMDTMSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acacia dealbataPlant
Berberis spp.Plant
Brassica napusLOTUS Database
Carica papaya L.FooDB
Chrysanthemum spp.Plant
Citrus sinensisLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Ginkgo bilobaFooDB
Narcissus spp.Plant
Phoenix dactyliferaFooDB
Prunus armeniacaFooDB
Prunus domesticaFooDB
Ranunculus acrisPlant
RosaFooDB
Rosa spp.Plant
Sambucus nigraFooDB
Sambucus nigra L.FooDB
Taraxacum officinaleFooDB
Taraxacum platycarpumLOTUS Database
Tulipa spp.Plant
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
    • 

  • Benzofuran
    • 

  • Dihydrofuran
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP8.13ALOGPS
logP7.73ChemAxon
logS-5.9ALOGPS
pKa (Strongest Acidic)15.13ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.69 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity193.63 m³·mol⁻¹ChemAxon
Polarizability72.22 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0036868  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015822  
KNApSAcK IDC00003772  
Chemspider IDNot Available
KEGG Compound IDC08594  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFlavoxanthin  
METLIN IDNot Available
PubChem Compound131752071  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References