MiMeDB: Showing metabocard for 4-ketozeinoxanthin (MMDBc0017511)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:52:38 UTC

Update Date

2022-08-31 06:42:33 UTC

Metabolite ID

MMDBc0017511

Metabolite Identification

Common Name

4-ketozeinoxanthin

Description

6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one 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. Based on a literature review very few articles have been published on 6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109522D          

 42 43  0  0  0  0            999 V2000
    9.2881   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   15.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   15.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921   16.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3315   16.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  4  0  0  0
 12 17  1  4  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  4  0  0  0
 21 14  1  4  0  0  0
 22 15  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 29  1  1  0  0  0  0
 29 16  2  0  0  0  0
 18 29  1  4  0  0  0
 30  2  1  4  0  0  0
 30 17  2  0  0  0  0
 19 30  1  4  0  0  0
 31  3  1  0  0  0  0
 31 20  2  0  0  0  0
 31 23  1  0  0  0  0
 32  4  1  0  0  0  0
 32 21  2  0  0  0  0
 32 24  1  0  0  0  0
 33  5  1  0  0  0  0
 33 22  2  0  0  0  0
 34  6  1  0  0  0  0
 25 35  1  4  0  0  0
 35 33  1  0  0  0  0
 26 36  1  4  0  0  0
 36 34  2  0  0  0  0
 37 28  1  0  0  0  0
 38 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 39 35  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  2  0  0  0  0
M  END


  Mrv1652305152109522D          

 42 43  0  0  0  0            999 V2000
    9.2881   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   15.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   15.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3921   16.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3315   16.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  4  0  0  0
 12 17  1  4  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  4  0  0  0
 21 14  1  4  0  0  0
 22 15  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 29  1  1  0  0  0  0
 29 16  2  0  0  0  0
 18 29  1  4  0  0  0
 30  2  1  4  0  0  0
 30 17  2  0  0  0  0
 19 30  1  4  0  0  0
 31  3  1  0  0  0  0
 31 20  2  0  0  0  0
 31 23  1  0  0  0  0
 32  4  1  0  0  0  0
 32 21  2  0  0  0  0
 32 24  1  0  0  0  0
 33  5  1  0  0  0  0
 33 22  2  0  0  0  0
 34  6  1  0  0  0  0
 25 35  1  4  0  0  0
 35 33  1  0  0  0  0
 26 36  1  4  0  0  0
 36 34  2  0  0  0  0
 37 28  1  0  0  0  0
 38 34  1  0  0  0  0
 38 37  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 39 35  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 36  1  0  0  0  0
 41 37  1  0  0  0  0
 42 38  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017511

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C=CC=C(C)C=CC1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-26,35,37,41H,15,27-28H2,1-10H3

> <INCHI_KEY>
NBZUTADSSFCRRV-UHFFFAOYSA-N

> <FORMULA>
C40H54O2

> <MOLECULAR_WEIGHT>
566.87

> <EXACT_MASS>
566.412380979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.14041006719384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.75

> <JCHEM_LOGP>
9.629389642666666

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.372727893431264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
194.06380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      17.338  31.570   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.006  27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  31.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341  27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675  34.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.012  28.900   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.992  28.900   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.332  30.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.352  30.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.339  29.260   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  30.030   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674  29.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672  29.260   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.673  30.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  29.260   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.340  30.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  29.260   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.007  30.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.675  30.030   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675  31.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.676  32.340   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.006  29.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      29.341  29.260   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008  33.880   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008  32.340   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.676  33.880   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.342  34.650   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.342  31.570   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      36.009  34.650   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      33.342  36.190   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   20                                                       
CONECT   14   19   21                                                       
CONECT   15   22   27                                                       
CONECT   16   11   29                                                       
CONECT   17   12   30                                                       
CONECT   18   13   29                                                       
CONECT   19   14   30                                                       
CONECT   20   13   31                                                       
CONECT   21   14   32                                                       
CONECT   22   15   33                                                       
CONECT   23   25   31                                                       
CONECT   24   26   32                                                       
CONECT   25   23   35                                                       
CONECT   26   24   36                                                       
CONECT   27   15   39                                                       
CONECT   28   37   40                                                       
CONECT   29    1   16   18                                                  
CONECT   30    2   17   19                                                  
CONECT   31    3   20   23                                                  
CONECT   32    4   21   24                                                  
CONECT   33    5   22   35                                                  
CONECT   34    6   36   38                                                  
CONECT   35   25   33   39                                                  
CONECT   36   26   34   40                                                  
CONECT   37   28   38   41                                                  
CONECT   38   34   37   42                                                  
CONECT   39    7    8   27   35                                             
CONECT   40    9   10   28   36                                             
CONECT   41   37                                                            
CONECT   42   38                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

Synonyms

Not Available

Molecular Formula

C₄₀H₅₄O₂

Average Mass

566.87

Monoisotopic Mass

566.412380979

IUPAC Name

6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

Traditional Name

6-hydroxy-2,4,4-trimethyl-3-[3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

CAS Registry Number

Not Available

SMILES

CC(C=CC=C(C)C=CC1C(C)=CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C

InChI Identifier

InChI=1S/C40H54O2/c1-29(18-13-20-31(3)23-25-35-33(5)22-15-27-39(35,7)8)16-11-12-17-30(2)19-14-21-32(4)24-26-36-34(6)38(42)37(41)28-40(36,9)10/h11-14,16-26,35,37,41H,15,27-28H2,1-10H3

InChI Key

NBZUTADSSFCRRV-UHFFFAOYSA-N

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
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00066 g/L	ALOGPS
logP	8.75	ALOGPS
logP	9.63	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.06 m³·mol⁻¹	ChemAxon
Polarizability	73.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

139587922

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for 4-ketozeinoxanthin (MMDBc0017511)

MOL for #<Metabolite:0x00007fecd8838f48>

3D MOL for #<Metabolite:0x00007fecd8838f48>

3D SDF for #<Metabolite:0x00007fecd8838f48>

3D-SDF for #<Metabolite:0x00007fecd8838f48>

PDB for #<Metabolite:0x00007fecd8838f48>

3D PDB for #<Metabolite:0x00007fecd8838f48>

SMILES for #<Metabolite:0x00007fecd8838f48>

INCHI for #<Metabolite:0x00007fecd8838f48>

Structure for #<Metabolite:0x00007fecd8838f48>

3D Structure for #<Metabolite:0x00007fecd8838f48>