MiMeDB: Showing metabocard for Spheroidenone (MMDBc0004592)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:31:38 UTC

Update Date

2022-08-31 06:22:40 UTC

Metabolite ID

MMDBc0004592

Metabolite Identification

Common Name

Spheroidenone

Description

spheroiden-2-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. Thus, spheroiden-2-one is considered to be an isoprenoid lipid molecule. spheroiden-2-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

 
  Mrv1533006051514562D          
 
 43 42  0  0  0  0            999 V2000
    7.2817  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -10.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110  -13.1062    0.0000 O   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
  3 43  2  0  0  0  0
M  END

 
  Mrv1533006051514562D          
 
 43 42  0  0  0  0            999 V2000
    7.2817  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -13.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825  -10.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110  -13.1062    0.0000 O   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
  3 43  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004592

> <DATABASE_NAME>
MIME

> <SMILES>
COC(C)(C)C(=O)\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/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

> <INCHI_KEY>
ZQFURSYWJPLAJR-FZFXUSNISA-N

> <FORMULA>
C41H58O2

> <MOLECULAR_WEIGHT>
582.913

> <EXACT_MASS>
582.443681108

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.41491674336538

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one

> <ALOGPS_LOGP>
8.97

> <JCHEM_LOGP>
11.357792364333335

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.175927187710524

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.05920000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spheroidenone

> <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 -22.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.926 -22.134   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.260 -22.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.594 -22.134   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.928 -22.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.262 -22.134   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.596 -22.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.930 -22.134   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.264 -22.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.598 -22.134   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.932 -22.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.266 -22.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.600 -22.904   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.934 -22.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.267 -22.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.601 -22.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.935 -22.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.269 -22.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.603 -22.904   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.937 -22.134   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.271 -22.904   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.605 -22.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.939 -22.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.273 -22.134   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.607 -22.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.941 -22.134   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.275 -22.904   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.557 -22.134   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.891 -22.904   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.225 -22.134   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.559 -22.904   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.893 -22.134   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.926 -20.595   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.262 -20.595   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.598 -20.595   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.934 -20.595   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.603 -24.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.939 -24.443   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.275 -24.443   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.559 -24.443   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.594 -21.365   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.594 -19.826   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.261 -24.465   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33   41                                             
CONECT    3    2    4   43                                                  
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                                                            
CONECT   43    3                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

Synonyms

Value	Source
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-Methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one	ChEBI
3,4-Didehydro-1,2,7',8-tetrahydro-1-methoxy-2-oxo-psi,psi-carotene	ChEBI
all-trans-Spheroiden-2-one	ChEBI
Spheroidenone	ChEBI
Spheroiden-2-one	KEGG

Molecular Formula

C₄₁H₅₈O₂

Average Mass

582.913

Monoisotopic Mass

582.443681108

IUPAC Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one

Traditional Name

spheroidenone

CAS Registry Number

Not Available

SMILES

COC(C)(C)C(=O)\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/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChI Key

ZQFURSYWJPLAJR-FZFXUSNISA-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
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carotenone (CHEBI:62480 )
C40 isoprenoids (tetraterpenes) (C15903 )
C40 isoprenoids (tetraterpenes) (LMPR01070121 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0003 g/L	ALOGPS
logP	8.97	ALOGPS
logP	11.36	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	204.06 m³·mol⁻¹	ChemAxon
Polarizability	76.41 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	splash10-00lr-0231390000-7d6ff2acaea581c8ba1d	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gir-4469830000-d72fc942967414144ac4	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9121410000-973ad2781761dd91799b	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000190000-54c01be9639344a48ec6	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1000290000-e80d3a80ea2aa8ea8cdd	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ap0-7000290000-a4e32fbdd1a068a6269f	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	9	Human	Metabolic reconstruction
Bacteria	Bacteroidetes	1	Human
Bacteria	Actinobacteria	1

Exposure Sources

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

C00000914

Chemspider ID

Not Available

KEGG Compound ID

C15903

BioCyc ID

CPD-11466

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5366412

PDB ID

Not Available

ChEBI ID

62480

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 Spheroidenone (MMDBc0004592)

MOL for #<Metabolite:0x00007fdb2fb4d1f8>

3D MOL for #<Metabolite:0x00007fdb2fb4d1f8>

3D SDF for #<Metabolite:0x00007fdb2fb4d1f8>

3D-SDF for #<Metabolite:0x00007fdb2fb4d1f8>

PDB for #<Metabolite:0x00007fdb2fb4d1f8>

3D PDB for #<Metabolite:0x00007fdb2fb4d1f8>

SMILES for #<Metabolite:0x00007fdb2fb4d1f8>

INCHI for #<Metabolite:0x00007fdb2fb4d1f8>

Structure for #<Metabolite:0x00007fdb2fb4d1f8>

3D Structure for #<Metabolite:0x00007fdb2fb4d1f8>