Showing metabocard for 3,4,3',4'-Tetrahydro-bisanhydrobacterioruberin (MMDBc0008396)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 01:15:27 UTC
Update Date2022-08-31 06:28:30 UTC
Metabolite IDMMDBc0008396
Metabolite Identification
Common Name3,4,3',4'-Tetrahydro-bisanhydrobacterioruberin
DescriptionSCHEMBL2837178 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 SCHEMBL2837178.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46ec3d1e88>


  Mrv1652305152103152D          

 68 67  0  0  0  0            999 V2000
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M  END
Download

3D MOL for #<Metabolite:0x00007f46ec3d1e88>

Download
3D SDF for #<Metabolite:0x00007f46ec3d1e88>

  Mrv1652305152103152D          

 68 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0008396

> <DATABASE_NAME>
MIME

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CCC(CC=C(C)C)C(C)(C)O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC(CC=C(C)C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+

> <INCHI_KEY>
YDHWOAQKEXVUAU-AJKRBSIJSA-N

> <FORMULA>
C50H76O2

> <MOLECULAR_WEIGHT>
709.156

> <EXACT_MASS>
708.584531687

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.60875649780883

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

> <ALOGPS_LOGP>
9.38

> <JCHEM_LOGP>
12.960998284666665

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.47127474044147

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47127474044147

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5420344328669201

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
247.12460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f46ec3d1e88>
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PDB for #<Metabolite:0x00007f46ec3d1e88>
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      39.270  22.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.270  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.400  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.340  16.004   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.110  22.673   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.546  20.569   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.954   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.190  20.005   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.500  21.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.880  21.339   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.214  22.109   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.286  -0.770   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      20.790   9.336   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      17.710  12.003   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      25.410  12.003   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      13.090   9.336   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      30.030  14.670   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.470   6.668   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      20.020  13.337   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      18.480   8.002   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      22.330  14.670   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      16.170   6.668   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      24.640  16.004   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.860   5.335   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      26.950  17.338   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.550   4.001   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      29.260  18.672   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.240   2.667   0.000  0.00  0.00           H+0
CONECT    1   39                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   42                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   49                                                            
CONECT   12   49                                                            
CONECT   13   50                                                            
CONECT   14   50                                                            
CONECT   15   16   21   53                                                  
CONECT   16   15   22   54                                                  
CONECT   17   23   25   55                                                  
CONECT   18   24   26   56                                                  
CONECT   19   27   29   57                                                  
CONECT   20   28   30   58                                                  
CONECT   21   15   41   59                                                  
CONECT   22   16   42   60                                                  
CONECT   23   17   41   61                                                  
CONECT   24   18   42   62                                                  
CONECT   25   17   43   63                                                  
CONECT   26   18   44   64                                                  
CONECT   27   19   43   65                                                  
CONECT   28   20   44   66                                                  
CONECT   29   19   45   67                                                  
CONECT   30   20   46   68                                                  
CONECT   31   35   39                                                       
CONECT   32   36   40                                                       
CONECT   33   37   45                                                       
CONECT   34   38   46                                                       
CONECT   35   31   47                                                       
CONECT   36   32   48                                                       
CONECT   37   33   47                                                       
CONECT   38   34   48                                                       
CONECT   39    1    2   31                                                  
CONECT   40    3    4   32                                                  
CONECT   41    5   21   23                                                  
CONECT   42    6   22   24                                                  
CONECT   43    7   25   27                                                  
CONECT   44    8   26   28                                                  
CONECT   45    9   29   33                                                  
CONECT   46   10   30   34                                                  
CONECT   47   35   37   49                                                  
CONECT   48   36   38   50                                                  
CONECT   49   11   12   47   51                                             
CONECT   50   13   14   48   52                                             
CONECT   51   49                                                            
CONECT   52   50                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  134    0
END

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3D PDB for #<Metabolite:0x00007f46ec3d1e88>
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SMILES for #<Metabolite:0x00007f46ec3d1e88>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)CCC(CC=C(C)C)C(C)(C)O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC(CC=C(C)C)C(C)(C)O
Download
INCHI for #<Metabolite:0x00007f46ec3d1e88>
InChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+
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SynonymsNot Available
Molecular FormulaC50H76O2
Average Mass709.156
Monoisotopic Mass708.584531687
IUPAC Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol
Traditional Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-en-1-yl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol
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])\C(\[H])=C(/C)CCC(CC=C(C)C)C(C)(C)O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)CCC(CC=C(C)C)C(C)(C)O
InChI Identifier
InChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+
InChI KeyYDHWOAQKEXVUAU-AJKRBSIJSA-N