MiMeDB: Showing metabocard for Sarcinaxanthin (MMDBc0005436)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:02:52 UTC

Update Date

2022-08-31 06:23:46 UTC

Metabolite ID

MMDBc0005436

Metabolite Identification

Common Name

Sarcinaxanthin

Description

Sarcinaxanthin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, sarcinaxanthin is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on Sarcinaxanthin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101022D          

 72 73  0  0  1  0            999 V2000
   -0.7145   11.1375    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
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   13.2000    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
   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   15.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   14.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2915    9.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7612   10.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    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
   -8.5737    7.4250    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
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2881    9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5737   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447   10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  2  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
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 37  1  1  0  0  0  0
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 47 33  1  1  0  0  0
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 49  9  1  0  0  0  0
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 53 13  1  0  0  0  0
 54 14  1  0  0  0  0
 55 15  1  0  0  0  0
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 65 25  1  0  0  0  0
 66 26  1  0  0  0  0
 67 33  1  0  0  0  0
 68 34  1  0  0  0  0
 45 69  1  6  0  0  0
 46 70  1  6  0  0  0
 47 71  1  6  0  0  0
 48 72  1  6  0  0  0
M  END


  Mrv1652305152101022D          

 72 73  0  0  1  0            999 V2000
   -0.7145   11.1375    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
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   -7.1447   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 64 24  1  0  0  0  0
 65 25  1  0  0  0  0
 66 26  1  0  0  0  0
 67 33  1  0  0  0  0
 68 34  1  0  0  0  0
 45 69  1  6  0  0  0
 46 70  1  6  0  0  0
 47 71  1  6  0  0  0
 48 72  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005436

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C[C@@]1([H])CCC(=C)[C@@]([H])(C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@]2([H])C(=C)CC[C@]([H])(C\C([H])=C(/C)CO)C2(C)C)C1(C)C)=C(\C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1

> <INCHI_KEY>
XFXHBQLETDDGGF-XUYZKQIISA-N

> <FORMULA>
C50H72O2

> <MOLECULAR_WEIGHT>
705.124

> <EXACT_MASS>
704.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
92.22585923766766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol

> <ALOGPS_LOGP>
9.56

> <JCHEM_LOGP>
11.770051189333333

> <ALOGPS_LOGS>
-6.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.945047663195723

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.34298767186776

> <JCHEM_PKA_STRONGEST_BASIC>
-2.079706672221616

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
241.04980000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002  24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.337  24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.338  13.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.142  28.397   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.152  26.683   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.477  17.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.488  18.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  22.330   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  22.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.003  22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.004  15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.670  22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672  20.020   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  29.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -17.338  16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.672  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  24.640   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670  20.790   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  22.330   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.002  23.100   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337  23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338  20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.338  17.710   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -16.004  20.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -16.004  18.480   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.337  29.260   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.337  13.860   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      -4.001  20.790   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.335  24.640   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.334  20.790   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.669  24.640   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.667  24.640   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.668  20.790   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.000  24.640   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.336  20.790   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.667  24.640   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0     -12.003  20.790   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.336  31.570   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -14.483  15.161   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.668  22.330   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -16.004  23.100   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.001  25.410   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -13.337  20.020   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.336  28.490   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0     -18.672  16.940   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.335  26.180   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0     -14.670  19.250   0.000  0.00  0.00           H+0
CONECT    1   37                                                            
CONECT    2   38                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   49                                                            
CONECT   10   49                                                            
CONECT   11   50                                                            
CONECT   12   50                                                            
CONECT   13   14   17   53                                                  
CONECT   14   13   18   54                                                  
CONECT   15   19   21   55                                                  
CONECT   16   20   22   56                                                  
CONECT   17   13   37   57                                                  
CONECT   18   14   38   58                                                  
CONECT   19   15   37   59                                                  
CONECT   20   16   38   60                                                  
CONECT   21   15   39   61                                                  
CONECT   22   16   40   62                                                  
CONECT   23   29   41   63                                                  
CONECT   24   30   42   64                                                  
CONECT   25   33   39   65                                                  
CONECT   26   34   40   66                                                  
CONECT   27   31   43                                                       
CONECT   28   32   44                                                       
CONECT   29   23   45                                                       
CONECT   30   24   46                                                       
CONECT   31   27   45                                                       
CONECT   32   28   46                                                       
CONECT   33   25   47   67                                                  
CONECT   34   26   48   68                                                  
CONECT   35   41   51                                                       
CONECT   36   42   52                                                       
CONECT   37    1   17   19                                                  
CONECT   38    2   18   20                                                  
CONECT   39    3   21   25                                                  
CONECT   40    4   22   26                                                  
CONECT   41    5   23   35                                                  
CONECT   42    6   24   36                                                  
CONECT   43    7   27   47                                                  
CONECT   44    8   28   48                                                  
CONECT   45   29   31   49   69                                             
CONECT   46   30   32   50   70                                             
CONECT   47   33   43   49   71                                             
CONECT   48   34   44   50   72                                             
CONECT   49    9   10   45   47                                             
CONECT   50   11   12   46   48                                             
CONECT   51   35                                                            
CONECT   52   36                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   45                                                            
CONECT   70   46                                                            
CONECT   71   47                                                            
CONECT   72   48                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

Synonyms

Not Available

Molecular Formula

C₅₀H₇₂O₂

Average Mass

705.124

Monoisotopic Mass

704.553231558

IUPAC Name

(2E)-4-[(1R,3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3R)-3-[(2E)-4-hydroxy-3-methylbut-2-en-1-yl]-2,2-dimethyl-6-methylidenecyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,2-dimethyl-4-methylidenecyclohexyl]-2-methylbut-2-en-1-ol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C[C@@]1([H])CCC(=C)[C@@]([H])(C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\C)=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@]2([H])C(=C)CC[C@]([H])(C\C([H])=C(/C)CO)C2(C)C)C1(C)C)=C(\C)CO

InChI Identifier

InChI=1S/C50H72O2/c1-37(19-15-21-39(3)25-33-47-43(7)27-31-45(49(47,9)10)29-23-41(5)35-51)17-13-14-18-38(2)20-16-22-40(4)26-34-48-44(8)28-32-46(50(48,11)12)30-24-42(6)36-52/h13-26,33-34,45-48,51-52H,7-8,27-32,35-36H2,1-6,9-12H3/b14-13+,19-15+,20-16+,33-25+,34-26+,37-17+,38-18+,39-21+,40-22+,41-23+,42-24+/t45-,46-,47+,48+/m0/s1

InChI Key

XFXHBQLETDDGGF-XUYZKQIISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.00046 g/L	ALOGPS
logP	9.56	ALOGPS
logP	11.77	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	16.34	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	241.05 m³·mol⁻¹	ChemAxon
Polarizability	92.23 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_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)		2022-08-20	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

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	Firmicutes	1	Human feces	Metabolic reconstruction
Bacteria	Actinobacteria	1	Human	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

C00023086

Chemspider ID

9116771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10941542

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 Sarcinaxanthin (MMDBc0005436)

MOL for #<Metabolite:0x00005634c2833ce8>

3D MOL for #<Metabolite:0x00005634c2833ce8>

3D SDF for #<Metabolite:0x00005634c2833ce8>

3D-SDF for #<Metabolite:0x00005634c2833ce8>

PDB for #<Metabolite:0x00005634c2833ce8>

3D PDB for #<Metabolite:0x00005634c2833ce8>

SMILES for #<Metabolite:0x00005634c2833ce8>

INCHI for #<Metabolite:0x00005634c2833ce8>

Structure for #<Metabolite:0x00005634c2833ce8>

3D Structure for #<Metabolite:0x00005634c2833ce8>