Showing metabocard for Rhodobacterioxanthin (MMDBc0000865)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 18:07:07 UTC
Update Date2022-08-31 06:17:12 UTC
Metabolite IDMMDBc0000865
Metabolite Identification
Common NameRhodobacterioxanthin
DescriptionRhodobacterioxanthin 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 Rhodobacterioxanthin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055e8c8d1f680>


  Mrv1652305142120072D          

 65 64  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3480  -10.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for #<Metabolite:0x000055e8c8d1f680>

Download
3D SDF for #<Metabolite:0x000055e8c8d1f680>

  Mrv1652305142120072D          

 65 64  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0000865

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,28-18+,29-19+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+

> <INCHI_KEY>
ZPYRTVUAMSRSOX-YHCBAUBSSA-N

> <FORMULA>
C42H58O3

> <MOLECULAR_WEIGHT>
610.923

> <EXACT_MASS>
610.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
79.7935279267791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
9.396247452666666

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7291689275347317

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
212.30560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x000055e8c8d1f680>
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PDB for #<Metabolite:0x000055e8c8d1f680>
HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-21         0                                  
HETATM    1  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -9.336   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310 -14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.010  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184 -20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.516 -19.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.860  -6.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.860  -9.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.850 -22.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.170  -9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.850  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850 -12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.930  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.850 -17.338   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.550  -6.668   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       4.620  -5.335   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.620  -8.002   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.620 -10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.620 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.620 -16.004   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.010  -6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.620 -18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.320  -8.002   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.850  -4.001   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.850  -9.336   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.620  -2.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.850 -14.670   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.240  -5.335   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       3.850 -20.005   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.860  -8.002   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.310   1.334   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.080 -21.339   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -15.400  -8.002   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       4.620  -0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.540  -2.667   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.310  -6.668   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.310 -12.003   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.700  -2.667   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.080  -0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.310 -17.338   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -12.320  -5.335   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.160  -2.667   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.160  -5.335   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.160  -8.002   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.160 -10.669   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.620  -5.335   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.160 -13.337   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.930  -6.668   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.310  -4.001   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.160 -16.004   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.240  -8.002   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.310   1.334   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000  -2.667   0.000  0.00  0.00           H+0
CONECT    1   35                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5   39                                                            
CONECT    6   41                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   42                                                            
CONECT   10   44                                                            
CONECT   11   45                                                            
CONECT   12   13   20   46                                                  
CONECT   13   12   30   47                                                  
CONECT   14   21   22   48                                                  
CONECT   15   23   25   49                                                  
CONECT   16   24   26   50                                                  
CONECT   17   27   31   51                                                  
CONECT   18   28   32   52                                                  
CONECT   19   29   33   53                                                  
CONECT   20   12   35   54                                                  
CONECT   21   14   35   55                                                  
CONECT   22   14   36   56                                                  
CONECT   23   15   36   57                                                  
CONECT   24   16   37   58                                                  
CONECT   25   15   38   59                                                  
CONECT   26   16   39   60                                                  
CONECT   27   17   37   61                                                  
CONECT   28   18   38   62                                                  
CONECT   29   19   39   63                                                  
CONECT   30   13   40   64                                                  
CONECT   31   17   40   65                                                  
CONECT   32   18   41                                                       
CONECT   33   19   42                                                       
CONECT   34   40   43                                                       
CONECT   35    1   20   21                                                  
CONECT   36    2   22   23                                                  
CONECT   37    3   24   27                                                  
CONECT   38    4   25   28                                                  
CONECT   39    5   26   29                                                  
CONECT   40   30   31   34                                                  
CONECT   41    6    7   32   44                                             
CONECT   42    8    9   33   45                                             
CONECT   43   34                                                            
CONECT   44   10   41                                                       
CONECT   45   11   42                                                       
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   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

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3D PDB for #<Metabolite:0x000055e8c8d1f680>
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SMILES for #<Metabolite:0x000055e8c8d1f680>
[H]\C(CC(C)(C)OC)=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=O)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])CC(C)(C)OC
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INCHI for #<Metabolite:0x000055e8c8d1f680>
InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,28-18+,29-19+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+
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SynonymsNot Available
Molecular FormulaC42H58O3
Average Mass610.923
Monoisotopic Mass610.438595728
IUPAC Name(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal
Traditional Name(2E,4E,6E,8E,10E,12E,14E,16E)-19-methoxy-2-[(1E,3E,5E,7E,9E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7,9-pentaen-1-yl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,16-octaenal
CAS Registry NumberNot Available
SMILES
[H]\C(CC(C)(C)OC)=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=O)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])CC(C)(C)OC
InChI Identifier
InChI=1S/C42H58O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-31,34H,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,28-18+,29-19+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30+
InChI KeyZPYRTVUAMSRSOX-YHCBAUBSSA-N