Showing metabocard for Ketodeoxymyxol glucoside (MMDBc0005662)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:11:20 UTC
Update Date2022-08-31 06:24:18 UTC
Metabolite IDMMDBc0005662
Metabolite Identification
Common NameKetodeoxymyxol glucoside
DescriptionKetodeoxymyxol glucoside 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. Based on a literature review very few articles have been published on Ketodeoxymyxol glucoside.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4c6abbc8>


  Mrv1652305152101112D          

 77 78  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb4c6abbc8>

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3D SDF for #<Metabolite:0x00007fdb4c6abbc8>

  Mrv1652305152101112D          

 77 78  0  0  1  0            999 V2000
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 35 25  1  0  0  0  0
 36  6  1  0  0  0  0
 37 26  1  0  0  0  0
 37 36  2  0  0  0  0
 38 28  1  0  0  0  0
 38 36  1  0  0  0  0
 39 30  1  1  0  0  0
 40 27  1  0  0  0  0
 41 39  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45  7  1  0  0  0  0
 45  8  1  0  0  0  0
 45 29  1  0  0  0  0
 45 37  1  0  0  0  0
 46  9  1  0  0  0  0
 46 10  1  0  0  0  0
 46 40  1  0  0  0  0
 47 30  1  0  0  0  0
 48 38  2  0  0  0  0
 40 49  1  1  0  0  0
 41 50  1  6  0  0  0
 42 51  1  6  0  0  0
 43 52  1  6  0  0  0
 53 39  1  0  0  0  0
 53 44  1  0  0  0  0
 44 54  1  1  0  0  0
 54 46  1  0  0  0  0
 55 11  1  0  0  0  0
 56 12  1  0  0  0  0
 57 13  1  0  0  0  0
 58 14  1  0  0  0  0
 59 15  1  0  0  0  0
 60 16  1  0  0  0  0
 61 17  1  0  0  0  0
 62 18  1  0  0  0  0
 63 19  1  0  0  0  0
 64 20  1  0  0  0  0
 65 21  1  0  0  0  0
 66 22  1  0  0  0  0
 67 23  1  0  0  0  0
 68 24  1  0  0  0  0
 69 25  1  0  0  0  0
 70 26  1  0  0  0  0
 71 27  1  0  0  0  0
 39 72  1  6  0  0  0
 40 73  1  1  0  0  0
 41 74  1  1  0  0  0
 42 75  1  6  0  0  0
 43 76  1  1  0  0  0
 44 77  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005662

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)CCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]([H])(O)C(C)(C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t39-,40+,41-,42+,43-,44+/m1/s1

> <INCHI_KEY>
WIIAAEMYMGPGLU-PKCXJYPGSA-N

> <FORMULA>
C46H64O8

> <MOLECULAR_WEIGHT>
745.01

> <EXACT_MASS>
744.460119021

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
89.5253886157281

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
6.74338444533333

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.075728743019937

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193329482534704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083684200077

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
231.12560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.91e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007fdb4c6abbc8>
Download
PDB for #<Metabolite:0x00007fdb4c6abbc8>
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      10.669  49.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  41.580   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  53.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  36.960   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  58.520   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.004  32.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.661  36.600   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.682  36.600   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874  62.370   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206  62.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  46.200   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  44.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  50.820   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  40.040   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  55.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  46.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  43.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  49.280   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  41.580   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  51.590   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  53.900   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  39.270   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  56.210   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  36.960   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  58.520   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004  35.420   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  60.060   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005  33.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005  34.650   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  68.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  48.510   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  42.350   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  53.130   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  37.730   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  57.750   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338  33.110   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  34.650   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.334  66.990   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  60.830   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.667  66.220   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.667  64.680   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334  63.910   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000  64.680   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  35.420   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334  62.370   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.667  69.300   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      18.672  30.800   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  60.060   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.001  66.990   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -4.001  63.910   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334  62.370   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000  66.220   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       1.334  63.910   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      12.003  46.970   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.336  43.890   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.336  51.590   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.003  39.270   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.668  56.210   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.002  46.200   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.337  44.660   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.668  48.510   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.670  42.350   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.335  50.820   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.001  53.130   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      16.004  40.040   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.667  55.440   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      16.558  38.397   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.334  57.750   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      14.670  34.650   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.001  60.830   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.667  67.760   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.667  61.600   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.001  65.450   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.334  65.450   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.667  63.140   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000  63.140   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   45                                                            
CONECT    8   45                                                            
CONECT    9   46                                                            
CONECT   10   46                                                            
CONECT   11   12   16   55                                                  
CONECT   12   11   17   56                                                  
CONECT   13   18   20   57                                                  
CONECT   14   19   22   58                                                  
CONECT   15   21   23   59                                                  
CONECT   16   11   31   60                                                  
CONECT   17   12   32   61                                                  
CONECT   18   13   31   62                                                  
CONECT   19   14   32   63                                                  
CONECT   20   13   33   64                                                  
CONECT   21   15   33   65                                                  
CONECT   22   14   34   66                                                  
CONECT   23   15   35   67                                                  
CONECT   24   26   34   68                                                  
CONECT   25   27   35   69                                                  
CONECT   26   24   37   70                                                  
CONECT   27   25   40   71                                                  
CONECT   28   29   38                                                       
CONECT   29   28   45                                                       
CONECT   30   39   47                                                       
CONECT   31    1   16   18                                                  
CONECT   32    2   17   19                                                  
CONECT   33    3   20   21                                                  
CONECT   34    4   22   24                                                  
CONECT   35    5   23   25                                                  
CONECT   36    6   37   38                                                  
CONECT   37   26   36   45                                                  
CONECT   38   28   36   48                                                  
CONECT   39   30   41   53   72                                             
CONECT   40   27   46   49   73                                             
CONECT   41   39   42   50   74                                             
CONECT   42   41   43   51   75                                             
CONECT   43   42   44   52   76                                             
CONECT   44   43   53   54   77                                             
CONECT   45    7    8   29   37                                             
CONECT   46    9   10   40   54                                             
CONECT   47   30                                                            
CONECT   48   38                                                            
CONECT   49   40                                                            
CONECT   50   41                                                            
CONECT   51   42                                                            
CONECT   52   43                                                            
CONECT   53   39   44                                                       
CONECT   54   44   46                                                       
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   39                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
CONECT   77   44                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

Download
3D PDB for #<Metabolite:0x00007fdb4c6abbc8>
Download
SMILES for #<Metabolite:0x00007fdb4c6abbc8>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)CCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]([H])(O)C(C)(C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
Download
INCHI for #<Metabolite:0x00007fdb4c6abbc8>
InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t39-,40+,41-,42+,43-,44+/m1/s1
Download
SynonymsNot Available
Molecular FormulaC46H64O8
Average Mass745.01
Monoisotopic Mass744.460119021
IUPAC Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
Traditional Name3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23S)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C(=O)CCC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])[C@]([H])(O)C(C)(C)O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O
InChI Identifier
InChI=1S/C46H64O8/c1-31(16-11-12-17-32(2)19-14-22-34(4)24-26-37-36(6)38(48)28-29-45(37,7)8)18-13-20-33(3)21-15-23-35(5)25-27-40(49)46(9,10)54-44-43(52)42(51)41(50)39(30-47)53-44/h11-27,39-44,47,49-52H,28-30H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,31-16+,32-17+,33-20+,34-22+,35-23+/t39-,40+,41-,42+,43-,44+/m1/s1
InChI KeyWIIAAEMYMGPGLU-PKCXJYPGSA-N