Showing metabocard for Bacterioruberin (MMDBc0006797)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:12:02 UTC
Update Date2022-08-31 06:26:03 UTC
Metabolite IDMMDBc0006797
Metabolite Identification
Common NameBacterioruberin
DescriptionSCHEMBL2836059 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 SCHEMBL2836059.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00005634c2a85230>


  Mrv1652305152102122D          

 74 73  0  0  0  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00005634c2a85230>

Download
3D SDF for #<Metabolite:0x00005634c2a85230>

  Mrv1652305152102122D          

 74 73  0  0  0  0            999 V2000
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 50 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 48  1  0  0  0  0
 53 49  1  0  0  0  0
 54 50  1  0  0  0  0
 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 25  1  0  0  0  0
 66 26  1  0  0  0  0
 67 27  1  0  0  0  0
 68 28  1  0  0  0  0
 69 29  1  0  0  0  0
 70 30  1  0  0  0  0
 71 31  1  0  0  0  0
 72 32  1  0  0  0  0
 73 33  1  0  0  0  0
 74 34  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006797

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+

> <INCHI_KEY>
UVCQMCCIAHQDAF-ZXWHYCBOSA-N

> <FORMULA>
C50H76O4

> <MOLECULAR_WEIGHT>
741.154

> <EXACT_MASS>
740.574360927

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
97.722183523031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol

> <ALOGPS_LOGP>
8.19

> <JCHEM_LOGP>
10.106084564

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.518142973357126

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.518142973357126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.45516418825913096

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
251.3300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00005634c2a85230>
Download
PDB for #<Metabolite:0x00005634c2a85230>
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      18.480   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      35.420  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.880  20.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770  -6.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.490  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.594  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.310  -2.874   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.720  16.004   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      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.550   6.668   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       6.930   4.001   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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000  -5.335   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.260  18.672   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      33.880  17.132   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.334  -6.105   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.926  17.902   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -2.310   0.206   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      16.170   6.668   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      20.790   9.336   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      25.410  12.003   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.850   4.001   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      15.400  10.669   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.860   5.335   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      17.710  12.003   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.550   4.001   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      20.020  13.337   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.240   2.667   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      22.330  14.670   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      24.640  16.004   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      26.950  17.338   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      30.030  14.670   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1   39                                                            
CONECT    2   40                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7   47                                                            
CONECT    8   47                                                            
CONECT    9   48                                                            
CONECT   10   48                                                            
CONECT   11   49                                                            
CONECT   12   49                                                            
CONECT   13   50                                                            
CONECT   14   50                                                            
CONECT   15   16   21   55                                                  
CONECT   16   15   22   56                                                  
CONECT   17   23   25   57                                                  
CONECT   18   24   26   58                                                  
CONECT   19   27   29   59                                                  
CONECT   20   28   30   60                                                  
CONECT   21   15   39   61                                                  
CONECT   22   16   40   62                                                  
CONECT   23   17   39   63                                                  
CONECT   24   18   40   64                                                  
CONECT   25   17   41   65                                                  
CONECT   26   18   42   66                                                  
CONECT   27   19   41   67                                                  
CONECT   28   20   42   68                                                  
CONECT   29   19   43   69                                                  
CONECT   30   20   44   70                                                  
CONECT   31   33   43   71                                                  
CONECT   32   34   44   72                                                  
CONECT   33   31   45   73                                                  
CONECT   34   32   46   74                                                  
CONECT   35   37   45                                                       
CONECT   36   38   46                                                       
CONECT   37   35   47                                                       
CONECT   38   36   48                                                       
CONECT   39    1   21   23                                                  
CONECT   40    2   22   24                                                  
CONECT   41    3   25   27                                                  
CONECT   42    4   26   28                                                  
CONECT   43    5   29   31                                                  
CONECT   44    6   30   32                                                  
CONECT   45   33   35   49                                                  
CONECT   46   34   36   50                                                  
CONECT   47    7    8   37   51                                             
CONECT   48    9   10   38   52                                             
CONECT   49   11   12   45   53                                             
CONECT   50   13   14   46   54                                             
CONECT   51   47                                                            
CONECT   52   48                                                            
CONECT   53   49                                                            
CONECT   54   50                                                            
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   25                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  146    0
END

Download
3D PDB for #<Metabolite:0x00005634c2a85230>
Download
SMILES for #<Metabolite:0x00005634c2a85230>
[H]\C(C(CCC(C)(C)O)C(C)(C)O)=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])/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(CCC(C)(C)O)C(C)(C)O
Download
INCHI for #<Metabolite:0x00005634c2a85230>
InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+
Download
SynonymsNot Available
Molecular FormulaC50H76O4
Average Mass741.154
Monoisotopic Mass740.574360927
IUPAC Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
Traditional Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30E)-5,32-bis(2-hydroxypropan-2-yl)-2,8,12,16,21,25,29,35-octamethylhexatriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaene-2,35-diol
CAS Registry NumberNot Available
SMILES
[H]\C(C(CCC(C)(C)O)C(C)(C)O)=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])/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(CCC(C)(C)O)C(C)(C)O
InChI Identifier
InChI=1S/C50H76O4/c1-39(23-17-25-41(3)27-19-29-43(5)31-33-45(49(11,12)53)35-37-47(7,8)51)21-15-16-22-40(2)24-18-26-42(4)28-20-30-44(6)32-34-46(50(13,14)54)36-38-48(9,10)52/h15-34,45-46,51-54H,35-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,33-31+,34-32+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+
InChI KeyUVCQMCCIAHQDAF-ZXWHYCBOSA-N