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Showing NP-Card for Mutachrome (NP0046851)

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Record Information
Version2.0
Created at2022-03-17 20:30:33 UTC
Updated at2022-03-17 20:30:34 UTC
NP-MRD IDNP0046851
Secondary Accession NumbersNone
Natural Product Identification
Common NameMutachrome
DescriptionMutatochrome, also known as flavacin?, 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. Thus, mutatochrome is considered to be an isoprenoid lipid molecule. Mutatochrome (5,8-epoxy-β-carotene) is a carotenoid. Mutatochrome is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Mutatochrome has been detected, but not quantified in, bitter gourds. Mutachrome is found in Adiantum capillus-veneris, Cetraria nigricans, Citrus cavaleriei, Cladonia glauca, Metasequoia glyptostroboides, Oscillatoria limosa, Parastichopus regalis and Sorbus aucuparia. This could make mutatochrome a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046851 (Mutachrome)

Mutatochrome
  Mrv1572001071617052D          

 41 43  0  0  0  0            999 V2000
   -5.1212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4549    5.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7841    4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 30 41  1  0  0  0  0
M  END
Download

3D MOL for NP0046851 (Mutachrome)

Download
3D SDF for NP0046851 (Mutachrome)
Mutatochrome
  Mrv1572001071617052D          

 41 43  0  0  0  0            999 V2000
   -5.1212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4549    5.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7841    4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    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   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    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
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 30 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

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

> <INCHI_KEY>
GFPJSSAOISEBQL-FZKBJVJCSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.05343476780894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
10.379207051666667

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.272741089576406

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
190.2183000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mutatochrome

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0046851 (Mutachrome)
Download
PDB for NP0046851 (Mutachrome)
HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Mutatochrome                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -9.560   6.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.330   5.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.870   5.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.640   6.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.180   6.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.950   8.033   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.180   9.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.490   8.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.260   6.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.800   6.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.570   5.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.800   4.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.110   5.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.880   6.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.110   8.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.570   8.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.516   9.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.264   8.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.560   4.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.090  -2.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.429   0.999   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.914  -4.022   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.934  -4.022   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   32   41                                                  
CONECT   41   40   30                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

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3D PDB for NP0046851 (Mutachrome)
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SMILES for NP0046851 (Mutachrome)
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1
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INCHI for NP0046851 (Mutachrome)
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+
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Synonyms
ValueSource
5,8-Epoxy-5,8-dihydro-b,b-caroteneHMDB
5,8-Monoepoxy-beta-caroteneHMDB
beta-Carotene 5,8-epoxideHMDB
Flavacin?HMDB
MutatochromeKEGG
Chemical FormulaC40H56O
Average Mass552.8870 Da
Monoisotopic Mass552.43312 Da
IUPAC Name4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohex-1-en-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,4,5,6,7,7a-hexahydro-1-benzofuran
Traditional Namemutatochrome
CAS Registry Number515-06-0
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1
InChI Identifier
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+
InChI KeyGFPJSSAOISEBQL-FZKBJVJCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Adiantum capillus-venerisLOTUS Database
Carica papaya L.FooDB
Cetraria nigricansLOTUS Database
Citrus ichangensisLOTUS Database
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cladonia glaucaLOTUS Database
Metasequoia glyptostroboidesLOTUS Database
Momordica charantiaFooDB
Oscillatoria limosaLOTUS Database
Parastichopus regalisLOTUS Database
Solanum lycopersicumFooDB
Sorbus aucupariaLOTUS Database
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
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
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
logP9.72ALOGPS
logP10.38ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity190.22 m³·mol⁻¹ChemAxon
Polarizability72.05 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0036869  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006218  
KNApSAcK IDC00003779  
Chemspider ID4444658  
KEGG Compound IDC08605  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMutatochrome  
METLIN IDNot Available
PubChem Compound5281246  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References