Showing metabocard for (2R,3S,3′R)-2-hydroxyadonixanthin (MMDBc0019639)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 09:40:34 UTC
Update Date2022-08-31 06:45:41 UTC
Metabolite IDMMDBc0019639
Metabolite Identification
Common Name(2R,3S,3′R)-2-hydroxyadonixanthin
Description(2R,3S,3'R)-2-Hydroxyadonixanthin 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, (2R,3S,3'r)-2-hydroxyadonixanthin is considered to be an isoprenoid. Based on a literature review very few articles have been published on (2R,3S,3'R)-2-Hydroxyadonixanthin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fece03d2a00>


  Mrv1652305152111402D          

 61 62  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fece03d2a00>

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3D SDF for #<Metabolite:0x00007fece03d2a00>

  Mrv1652305152111402D          

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M  END
> <DATABASE_ID>
MMDBc0019639

> <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])(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1

> <INCHI_KEY>
GCRJKTDIGQEUQY-RVIZCKFJSA-N

> <FORMULA>
C40H54O4

> <MOLECULAR_WEIGHT>
598.868

> <EXACT_MASS>
598.402210219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.83392125545157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
7.280017143999998

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.355352069076144

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.365270644380534

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089775578609307

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
196.6742

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.29e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fece03d2a00>
Download
PDB for #<Metabolite:0x00007fece03d2a00>
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      -6.325 -21.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.345 -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      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.339 -16.940   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      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.673 -16.170   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  H   UNK     0       6.668 -19.250   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       8.002 -23.100   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.334 -19.250   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      13.337 -23.100   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.335 -23.100   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.336 -19.250   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.667 -23.100   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.003 -19.250   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.000 -23.100   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      14.670 -19.250   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.221 -20.123   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      17.891 -22.227   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.334 -23.870   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      16.004 -18.480   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.002 -24.640   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      22.673 -17.710   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      21.339 -20.020   0.000  0.00  0.00           H+0
CONECT    1   27                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15   45                                                  
CONECT   12   11   16   46                                                  
CONECT   13   17   19   47                                                  
CONECT   14   18   20   48                                                  
CONECT   15   11   27   49                                                  
CONECT   16   12   28   50                                                  
CONECT   17   13   27   51                                                  
CONECT   18   14   28   52                                                  
CONECT   19   13   29   53                                                  
CONECT   20   14   30   54                                                  
CONECT   21   23   29   55                                                  
CONECT   22   24   30   56                                                  
CONECT   23   21   34   57                                                  
CONECT   24   22   35   58                                                  
CONECT   25   31   33                                                       
CONECT   26   33   39                                                       
CONECT   27    1   15   17                                                  
CONECT   28    2   16   18                                                  
CONECT   29    3   19   21                                                  
CONECT   30    4   20   22                                                  
CONECT   31    5   25   34                                                  
CONECT   32    6   35   36                                                  
CONECT   33   25   26   41   59                                             
CONECT   34   23   31   39                                                  
CONECT   35   24   32   40                                                  
CONECT   36   32   37   42                                                  
CONECT   37   36   38   43   60                                             
CONECT   38   37   40   44   61                                             
CONECT   39    7    8   26   34                                             
CONECT   40    9   10   35   38                                             
CONECT   41   33                                                            
CONECT   42   36                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   33                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

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3D PDB for #<Metabolite:0x00007fece03d2a00>
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SMILES for #<Metabolite:0x00007fece03d2a00>
[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])(O)CC1(C)C
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INCHI for #<Metabolite:0x00007fece03d2a00>
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1
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SynonymsNot Available
Molecular FormulaC40H54O4
Average Mass598.868
Monoisotopic Mass598.402210219
IUPAC Name(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one
Traditional Name(5R,6S)-5,6-dihydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-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)[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])(O)CC1(C)C
InChI Identifier
InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-34-31(5)25-33(41)26-39(34,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-35-32(6)36(42)37(43)38(44)40(35,9)10/h11-24,33,37-38,41,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t33-,37-,38+/m1/s1
InChI KeyGCRJKTDIGQEUQY-RVIZCKFJSA-N