MiMeDB: Showing metabocard for spheroidene (MMDBc0054666)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 23:23:27 UTC

Update Date

2022-08-12 20:09:03 UTC

Metabolite ID

MMDBc0054666

Metabolite Identification

Common Name

spheroidene

Description

spheroidene 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, spheroidene is considered to be an isoprenoid lipid molecule. spheroidene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006051514562D          
 
 42 41  0  0  0  0            999 V2000
    7.2817  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -10.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -10.4147    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  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  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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  2  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 27 39  1  0  0  0  0
 31 40  1  0  0  0  0
  2 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END

 
  Mrv1533006051514562D          
 
 42 41  0  0  0  0            999 V2000
    7.2817  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -10.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -10.4147    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  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  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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  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  2  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 27 39  1  0  0  0  0
 31 40  1  0  0  0  0
  2 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054666

> <DATABASE_NAME>
MIME

> <SMILES>
COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

> <INCHI_KEY>
FJOCMTHZSURUFA-AXYGSFPTSA-N

> <FORMULA>
C41H60O

> <MOLECULAR_WEIGHT>
568.93

> <EXACT_MASS>
568.464416552

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
75.89346238636536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene

> <ALOGPS_LOGP>
9.42

> <JCHEM_LOGP>
11.50942311933333

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.142645453522405

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
203.54330000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spheroidene

> <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      13.592 -22.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.926 -21.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.260 -22.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.594 -21.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.928 -22.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.262 -21.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.596 -22.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.930 -21.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.264 -22.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.598 -21.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.932 -22.519   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.266 -21.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.600 -22.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.934 -21.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.267 -22.519   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.601 -21.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.935 -22.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.269 -21.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.603 -22.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.937 -21.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.271 -22.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.605 -21.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.939 -22.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.273 -21.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.607 -22.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.941 -21.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.275 -22.519   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.557 -21.749   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.891 -22.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.225 -21.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.559 -22.519   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.893 -21.749   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.926 -20.210   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.262 -20.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.598 -20.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.934 -20.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.603 -24.058   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.939 -24.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.275 -24.058   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.559 -24.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.594 -20.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.594 -19.441   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33   41                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31                                                            
CONECT   33    2   42                                                       
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   19                                                            
CONECT   38   23                                                            
CONECT   39   27                                                            
CONECT   40   31                                                            
CONECT   41    2                                                            
CONECT   42   33                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

Synonyms

Value	Source
(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene	ChEBI
3,4-Didehydro-1,2,7',8'-tetrahydro-1-methoxy-psi,psi-carotene	ChEBI
all-trans-Spheroidene	ChEBI
1-Methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-psi,psi-carotene	MeSH

Molecular Formula

C₄₁H₆₀O

Average Mass

568.93

Monoisotopic Mass

568.464416552

IUPAC Name

(6E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,24,26,28-dodecaene

Traditional Name

spheroidene

CAS Registry Number

Not Available

SMILES

COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C41H60O/c1-34(2)20-14-23-37(5)26-17-29-38(6)27-15-24-35(3)21-12-13-22-36(4)25-16-28-39(7)30-18-31-40(8)32-19-33-41(9,10)42-11/h12-13,15-16,18-22,24-28,30-32H,14,17,23,29,33H2,1-11H3/b13-12+,24-15+,25-16+,30-18+,32-19+,35-21+,36-22+,37-26+,38-27+,39-28+,40-31+

InChI Key

FJOCMTHZSURUFA-AXYGSFPTSA-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
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carotenoid ether (CHEBI:35330 )
C40 isoprenoids (tetraterpenes) (C15900 )
C40 isoprenoids (tetraterpenes) (LMPR01070119 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00029 g/L	ALOGPS
logP	9.42	ALOGPS
logP	11.51	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	203.54 m³·mol⁻¹	ChemAxon
Polarizability	75.89 Å³	ChemAxon
Number of Rings	0	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	splash10-00kr-0220190000-b5da6dab5aff8252bf65	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0019-2679840000-c934b742d77f069c44f4	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kwr-9885650000-9ee94e46e2f821b36380	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000090000-4d5452bef35ea399043d	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000090000-b16c21d905bd1e12d20b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fe0-1110190000-6ec67a9be142572e8d2a	2019-02-23	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

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	Microbial Links
Bacteria	Proteobacteria	4	Human

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

C00000930

Chemspider ID

Not Available

KEGG Compound ID

C15900

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6368932

PDB ID

Not Available

ChEBI ID

35330

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 spheroidene (MMDBc0054666)

MOL for #<Metabolite:0x00007fece5175668>

3D MOL for #<Metabolite:0x00007fece5175668>

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3D PDB for #<Metabolite:0x00007fece5175668>

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Structure for #<Metabolite:0x00007fece5175668>

3D Structure for #<Metabolite:0x00007fece5175668>