Showing metabocard for Okadaxanthin (MMDBc0018774)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:56:34 UTC
Update Date2022-08-31 06:44:28 UTC
Metabolite IDMMDBc0018774
Metabolite Identification
Common NameOkadaxanthin
DescriptionOkadaxanthin 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, okadaxanthin is considered to be an isoprenoid. Based on a literature review very few articles have been published on Okadaxanthin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fec9dd1c248>


  Mrv1652305152110562D          

 72 73  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fec9dd1c248>

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3D SDF for #<Metabolite:0x00007fec9dd1c248>

  Mrv1652305152110562D          

 72 73  0  0  1  0            999 V2000
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 55 15  1  0  0  0  0
 56 16  1  0  0  0  0
 57 17  1  0  0  0  0
 58 18  1  0  0  0  0
 59 19  1  0  0  0  0
 60 20  1  0  0  0  0
 61 21  1  0  0  0  0
 62 22  1  0  0  0  0
 63 23  1  0  0  0  0
 64 24  1  0  0  0  0
 65 29  1  0  0  0  0
 66 30  1  0  0  0  0
 67 31  1  0  0  0  0
 68 32  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>
MMDBc0018774

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)23-29-47-43(7)25-27-45(49(47,9)10)35-41(5)31-33-51)17-13-14-18-38(2)20-16-22-40(4)24-30-48-44(8)26-28-46(50(48,11)12)36-42(6)32-34-52/h13-26,29-32,45-48,51-52H,27-28,33-36H2,1-12H3/b14-13+,19-15+,20-16+,29-23+,30-24+,37-17+,38-18+,39-21+,40-22+,41-31+,42-32+/t45-,46-,47-,48-/m1/s1

> <INCHI_KEY>
BHONBYIDLOVJEW-GRNUDOEXSA-N

> <FORMULA>
C50H72O2

> <MOLECULAR_WEIGHT>
705.124

> <EXACT_MASS>
704.553231558

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
90.92456691075047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.55

> <JCHEM_LOGP>
11.654183848666673

> <ALOGPS_LOGS>
-6.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.631054455176486

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.02899446384852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.21704730140923

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
243.19480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fec9dd1c248>
Download
PDB for #<Metabolite:0x00007fec9dd1c248>
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       9.336  31.570   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.670  16.170   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       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.670  22.330   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.672  20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.672  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335  24.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.670  20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.004  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.670  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  29.260   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.338  16.170   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       9.336  30.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -16.004  15.400   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       6.668  22.330   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0     -16.004  23.100   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.001  25.410   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0     -13.337  20.020   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      10.669  27.720   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -17.338  13.090   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   39   63                                                  
CONECT   24   30   40   64                                                  
CONECT   25   27   43                                                       
CONECT   26   28   44                                                       
CONECT   27   25   45                                                       
CONECT   28   26   46                                                       
CONECT   29   23   47   65                                                  
CONECT   30   24   48   66                                                  
CONECT   31   33   41   67                                                  
CONECT   32   34   42   68                                                  
CONECT   33   31   51                                                       
CONECT   34   32   52                                                       
CONECT   35   41   45                                                       
CONECT   36   42   46                                                       
CONECT   37    1   17   19                                                  
CONECT   38    2   18   20                                                  
CONECT   39    3   21   23                                                  
CONECT   40    4   22   24                                                  
CONECT   41    5   31   35                                                  
CONECT   42    6   32   36                                                  
CONECT   43    7   25   47                                                  
CONECT   44    8   26   48                                                  
CONECT   45   27   35   49   69                                             
CONECT   46   28   36   50   70                                             
CONECT   47   29   43   49   71                                             
CONECT   48   30   44   50   72                                             
CONECT   49    9   10   45   47                                             
CONECT   50   11   12   46   48                                             
CONECT   51   33                                                            
CONECT   52   34                                                            
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   29                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
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

Download
3D PDB for #<Metabolite:0x00007fec9dd1c248>
Download
SMILES for #<Metabolite:0x00007fec9dd1c248>
[H]\C(CO)=C(\C)C[C@@]1([H])CC=C(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(C)=C(/[H])CO)C2(C)C)C1(C)C
Download
INCHI for #<Metabolite:0x00007fec9dd1c248>
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)23-29-47-43(7)25-27-45(49(47,9)10)35-41(5)31-33-51)17-13-14-18-38(2)20-16-22-40(4)24-30-48-44(8)26-28-46(50(48,11)12)36-42(6)32-34-52/h13-26,29-32,45-48,51-52H,27-28,33-36H2,1-12H3/b14-13+,19-15+,20-16+,29-23+,30-24+,37-17+,38-18+,39-21+,40-22+,41-31+,42-32+/t45-,46-,47-,48-/m1/s1
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SynonymsNot Available
Molecular FormulaC50H72O2
Average Mass705.124
Monoisotopic Mass704.553231558
IUPAC Name(2E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylbut-2-en-1-ol
Traditional Name(2E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,5R)-5-[(2E)-4-hydroxy-2-methylbut-2-en-1-yl]-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylbut-2-en-1-ol
CAS Registry NumberNot Available
SMILES
[H]\C(CO)=C(\C)C[C@@]1([H])CC=C(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(C)=C(/[H])CO)C2(C)C)C1(C)C
InChI Identifier
InChI=1S/C50H72O2/c1-37(19-15-21-39(3)23-29-47-43(7)25-27-45(49(47,9)10)35-41(5)31-33-51)17-13-14-18-38(2)20-16-22-40(4)24-30-48-44(8)26-28-46(50(48,11)12)36-42(6)32-34-52/h13-26,29-32,45-48,51-52H,27-28,33-36H2,1-12H3/b14-13+,19-15+,20-16+,29-23+,30-24+,37-17+,38-18+,39-21+,40-22+,41-31+,42-32+/t45-,46-,47-,48-/m1/s1
InChI KeyBHONBYIDLOVJEW-GRNUDOEXSA-N