Showing metabocard for (2R,3R,2′,3′R)-4-ketonostoxanthin 3′-sulfate (MMDBc0014664)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 05:38:52 UTC
Update Date2022-08-31 06:37:57 UTC
Metabolite IDMMDBc0014664
Metabolite Identification
Common Name(2R,3R,2′,3′R)-4-ketonostoxanthin 3′-sulfate
Description4-Ketonostoxanthin 3'-sulfate 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 a significant number of articles have been published on 4-Ketonostoxanthin 3'-sulfate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f469bc91970>


  Mrv1652305152107382D          

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M  END
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3D MOL for #<Metabolite:0x00007f469bc91970>

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3D SDF for #<Metabolite:0x00007f469bc91970>

  Mrv1652305152107382D          

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M  END
> <DATABASE_ID>
MMDBc0014664

> <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)[C@@]([H])(O)[C@]([H])(O)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(OS(O)(=O)=O)[C@]([H])(O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1

> <INCHI_KEY>
FBGYKZFPASGIAM-LKWSRBIKSA-N

> <FORMULA>
C40H54O8S

> <MOLECULAR_WEIGHT>
694.92

> <EXACT_MASS>
694.353939873

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.57439017754206

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.002811852972841

> <ALOGPS_LOGS>
-5.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.34339394539576

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4461135719190272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4034980826686434

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
207.87350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f469bc91970>
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PDB for #<Metabolite:0x00007f469bc91970>
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       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.345 -21.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.325 -21.920   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.015 -20.430   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.995 -20.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      22.673 -16.170   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.002 -23.100   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      22.673 -19.250   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.002 -29.260   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -9.542 -27.720   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.462 -27.720   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      -8.002 -27.720   0.000  0.00  0.00           S+0
HETATM   50  H   UNK     0       6.668 -19.250   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.002 -23.100   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.334 -19.250   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      13.337 -23.100   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.335 -23.100   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.336 -19.250   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.667 -23.100   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      12.003 -19.250   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.000 -23.100   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      14.670 -19.250   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.221 -20.123   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      17.891 -22.227   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.334 -23.870   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      16.004 -18.480   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.002 -24.640   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      22.673 -17.710   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.668 -22.330   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      21.339 -20.020   0.000  0.00  0.00           H+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15   50                                                  
CONECT   12   11   16   51                                                  
CONECT   13   17   19   52                                                  
CONECT   14   18   20   53                                                  
CONECT   15   11   26   54                                                  
CONECT   16   12   27   55                                                  
CONECT   17   13   26   56                                                  
CONECT   18   14   27   57                                                  
CONECT   19   13   28   58                                                  
CONECT   20   14   29   59                                                  
CONECT   21   23   28   60                                                  
CONECT   22   24   29   61                                                  
CONECT   23   21   32   62                                                  
CONECT   24   22   33   63                                                  
CONECT   25   30   34                                                       
CONECT   26    1   15   17                                                  
CONECT   27    2   16   18                                                  
CONECT   28    3   19   21                                                  
CONECT   29    4   20   22                                                  
CONECT   30    5   25   32                                                  
CONECT   31    6   33   35                                                  
CONECT   32   23   30   39                                                  
CONECT   33   24   31   40                                                  
CONECT   34   25   37   48   64                                             
CONECT   35   31   36   41                                                  
CONECT   36   35   38   42   65                                             
CONECT   37   34   39   43   66                                             
CONECT   38   36   40   44   67                                             
CONECT   39    7    8   32   37                                             
CONECT   40    9   10   33   38                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   49                                                            
CONECT   46   49                                                            
CONECT   47   49                                                            
CONECT   48   34   49                                                       
CONECT   49   45   46   47   48                                             
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   34                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

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3D PDB for #<Metabolite:0x00007f469bc91970>
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SMILES for #<Metabolite:0x00007f469bc91970>
[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)[C@@]([H])(O)[C@]([H])(O)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(OS(O)(=O)=O)[C@]([H])(O)C1(C)C
Download
INCHI for #<Metabolite:0x00007f469bc91970>
InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1
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Synonyms
ValueSource
4-Ketonostoxanthin 3'-sulfuric acidGenerator
4-Ketonostoxanthin 3'-sulphateGenerator
4-Ketonostoxanthin 3'-sulphuric acidGenerator
Molecular FormulaC40H54O8S
Average Mass694.92
Monoisotopic Mass694.353939873
IUPAC Name[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid
Traditional Name[(1R,6R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-3,5,5-trimethylcyclohex-3-en-1-yl]oxidanesulfonic acid
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)[C@@]([H])(O)[C@]([H])(O)C1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(OS(O)(=O)=O)[C@]([H])(O)C1(C)C
InChI Identifier
InChI=1S/C40H54O8S/c1-26(17-13-19-28(3)21-23-32-30(5)25-34(48-49(45,46)47)37(43)39(32,7)8)15-11-12-16-27(2)18-14-20-29(4)22-24-33-31(6)35(41)36(42)38(44)40(33,9)10/h11-24,34,36-38,42-44H,25H2,1-10H3,(H,45,46,47)/b12-11+,17-13+,18-14+,23-21+,24-22+,26-15+,27-16+,28-19+,29-20+/t34-,36-,37+,38+/m1/s1
InChI KeyFBGYKZFPASGIAM-LKWSRBIKSA-N