MiMeDB: Showing metabocard for beta-zeacarotene (MMDBc0054368)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:09:16 UTC

Update Date

2022-09-01 02:28:44 UTC

Metabolite ID

MMDBc0054368

Metabolite Identification

Common Name

beta-zeacarotene

Description

beta-zeacarotene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. Thus, beta-zeacarotene is considered to be an isoprenoid lipid molecule. beta-zeacarotene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006051515592D          
 
 40 40  0  0  0  0            999 V2000
    7.3703  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6586  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3731  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0876  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5166  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2311  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9455  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3745  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0890  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8034  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2324  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409  -12.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412  -12.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562  -13.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850  -13.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  1 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
  4 35  1  0  0  0  0
  8 36  1  0  0  0  0
 13 37  1  0  0  0  0
 17 38  1  0  0  0  0
 21 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END

 
  Mrv1533006051515592D          
 
 40 40  0  0  0  0            999 V2000
    7.3703  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6586  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3731  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0876  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5166  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2311  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9455  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3745  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0890  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8034  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2324  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409  -12.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412  -12.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562  -13.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850  -13.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  1 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
  4 35  1  0  0  0  0
  8 36  1  0  0  0  0
 13 37  1  0  0  0  0
 17 38  1  0  0  0  0
 21 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054368

> <DATABASE_NAME>
MIME

> <SMILES>
CC(C)=CCC\C(C)=C\CC\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/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

> <INCHI_KEY>
MICBIPJWKDDGNL-FILYMEKXSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.904

> <EXACT_MASS>
538.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.02179836520054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

> <ALOGPS_LOGP>
9.69

> <JCHEM_LOGP>
11.889878116333332

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
193.5923000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-zeacarotene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      13.758 -22.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.092 -21.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.425 -22.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.759 -21.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.093 -22.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.426 -21.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.760 -22.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.094 -21.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.428 -22.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.761 -21.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.095 -22.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.429 -21.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.762 -22.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.096 -21.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.430 -22.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.763 -21.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.097 -22.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.431 -21.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.765 -22.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.098 -21.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.432 -22.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.766 -21.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.099 -22.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.433 -21.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.767 -22.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.101 -21.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.423 -21.869   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.090 -22.639   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.090 -24.179   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.425 -24.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.758 -24.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.092 -24.948   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.193 -20.534   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.653 -20.534   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.759 -20.329   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.094 -20.329   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.762 -24.179   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.097 -24.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.432 -24.179   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.767 -24.179   0.000  0.00  0.00           C+0
CONECT    1    2   27   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25                                                            
CONECT   27    1   28   33   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    1   32                                                  
CONECT   32   31                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35    4                                                            
CONECT   36    8                                                            
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   21                                                            
CONECT   40   25                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

Synonyms

Value	Source
b-Zeacarotene	Generator
Β-zeacarotene	Generator
Zeacarotene	MeSH
Zeacarotene, (6R)-isomer	MeSH
alpha-Zeacarotene	MeSH
Zeacarotene, (trans)-isomer	MeSH

Molecular Formula

C₄₀H₅₈

Average Mass

538.904

Monoisotopic Mass

538.453851868

IUPAC Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

Traditional Name

β-zeacarotene

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\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/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

InChI Key

MICBIPJWKDDGNL-FILYMEKXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclic carotene (CHEBI:27533 )
C40 isoprenoids (tetraterpenes) (C05434 )
C40 isoprenoids (tetraterpenes) (LMPR01070259 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00037 g/L	ALOGPS
logP	9.69	ALOGPS
logP	11.89	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193.59 m³·mol⁻¹	ChemAxon
Polarizability	73.02 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1146980000-a8b853b724016daabc2e	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fsj-1269600000-3b801572f91208707915	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kaj-2129700000-c5c0aa1492a99c91eaf3	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000090000-8b296deea111253a74d3	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000190000-026da4e38f7c7b3b2235	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0159780000-e7ea2e11c9f1120e8cb2	2019-02-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (void)	2025-10-24	1404.8
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-24	57.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	1558.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	1511.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	1999.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	1564.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	6215.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	142.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	952.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1973.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-24	1409.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1002.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	599.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-24	11.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	615.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	734.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	1059.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	2508.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	4335.4

Retention Indices

Not Available

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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
Bacteria	Proteobacteria	1
Bacteria/Eubacteria	Cyanobacteria	1
Bacteria/Eubacteria	Bacteroidetes	1	Human
Eukaryota/Fungi	Ascomycota	1	Human feces

Exposure Sources

Other Exposures

Source Type	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

C00022807

Chemspider ID

Not Available

KEGG Compound ID

C05434

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Beta-Zeacarotene

METLIN ID

Not Available

PubChem Compound

5280790

PDB ID

Not Available

ChEBI ID

27533

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for beta-zeacarotene (MMDBc0054368)

MOL for #<Metabolite:0x00007f9ab0ff2858>

3D MOL for #<Metabolite:0x00007f9ab0ff2858>

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PDB for #<Metabolite:0x00007f9ab0ff2858>

3D PDB for #<Metabolite:0x00007f9ab0ff2858>

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Structure for #<Metabolite:0x00007f9ab0ff2858>

3D Structure for #<Metabolite:0x00007f9ab0ff2858>