Showing metabocard for 3',4'-dihydromonoanhydrobacterioruberin (MMDBc0006462)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-14 23:39:34 UTC
Update Date2022-08-31 06:25:26 UTC
Metabolite IDMMDBc0006462
Metabolite Identification
Common Name3',4'-dihydromonoanhydrobacterioruberin
Description3',4'-Dihydromonoanhydrobacterioruberin 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 3',4'-Dihydromonoanhydrobacterioruberin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f46eda44468>


  Mrv1652305152101392D          

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M  END
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3D MOL for #<Metabolite:0x00007f46eda44468>

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3D SDF for #<Metabolite:0x00007f46eda44468>

  Mrv1652305152101392D          

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 68 29  1  0  0  0  0
 69 30  1  0  0  0  0
 70 33  1  0  0  0  0
 71 36  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006462

> <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)CCC(CC=C(C)C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C50H76O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-31,33,36,46-47,51-53H,32,34-35,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+

> <INCHI_KEY>
VWIPPKPLSGQGGH-QILXTCIPSA-N

> <FORMULA>
C50H76O3

> <MOLECULAR_WEIGHT>
725.155

> <EXACT_MASS>
724.579446307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
96.19704238795782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol

> <ALOGPS_LOGP>
8.84

> <JCHEM_LOGP>
11.533541424333333

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.29641024127044

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.518142973357126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4964308820881874

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
249.22730000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.88e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f46eda44468>
Download
PDB for #<Metabolite:0x00007f46eda44468>
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      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.780   8.002   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       6.160   5.335   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       1.540   2.667   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      27.926  17.902   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      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -2.667   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      33.880  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.770  -1.334   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      -1.334  -6.105   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      30.594  19.442   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -2.310   0.206   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0      16.170   6.668   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      13.090   9.336   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      20.790   9.336   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       8.470   6.668   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      25.410  12.003   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.850   4.001   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      15.400  10.669   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      13.860   5.335   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      17.710  12.003   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.550   4.001   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      20.020  13.337   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.240   2.667   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      22.330  14.670   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.930   1.334   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      24.640  16.004   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.620   0.000   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1   39                                                            
CONECT    2   39                                                            
CONECT    3   40                                                            
CONECT    4   41                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9   48                                                            
CONECT   10   48                                                            
CONECT   11   49                                                            
CONECT   12   49                                                            
CONECT   13   50                                                            
CONECT   14   50                                                            
CONECT   15   16   21   54                                                  
CONECT   16   15   22   55                                                  
CONECT   17   23   25   56                                                  
CONECT   18   24   26   57                                                  
CONECT   19   27   29   58                                                  
CONECT   20   28   30   59                                                  
CONECT   21   15   40   60                                                  
CONECT   22   16   41   61                                                  
CONECT   23   17   40   62                                                  
CONECT   24   18   41   63                                                  
CONECT   25   17   42   64                                                  
CONECT   26   18   43   65                                                  
CONECT   27   19   42   66                                                  
CONECT   28   20   43   67                                                  
CONECT   29   19   44   68                                                  
CONECT   30   20   45   69                                                  
CONECT   31   34   39                                                       
CONECT   32   35   44                                                       
CONECT   33   36   45   70                                                  
CONECT   34   31   46                                                       
CONECT   35   32   46                                                       
CONECT   36   33   47   71                                                  
CONECT   37   38   47                                                       
CONECT   38   37   48                                                       
CONECT   39    1    2   31                                                  
CONECT   40    3   21   23                                                  
CONECT   41    4   22   24                                                  
CONECT   42    5   25   27                                                  
CONECT   43    6   26   28                                                  
CONECT   44    7   29   32                                                  
CONECT   45    8   30   33                                                  
CONECT   46   34   35   49                                                  
CONECT   47   36   37   50                                                  
CONECT   48    9   10   38   51                                             
CONECT   49   11   12   46   52                                             
CONECT   50   13   14   47   53                                             
CONECT   51   48                                                            
CONECT   52   49                                                            
CONECT   53   50                                                            
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   25                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   33                                                            
CONECT   71   36                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

Download
3D PDB for #<Metabolite:0x00007f46eda44468>
Download
SMILES for #<Metabolite:0x00007f46eda44468>
[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)CCC(CC=C(C)C)C(C)(C)O
Download
INCHI for #<Metabolite:0x00007f46eda44468>
InChI=1S/C50H76O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-31,33,36,46-47,51-53H,32,34-35,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+
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SynonymsNot Available
Molecular FormulaC50H76O3
Average Mass725.155
Monoisotopic Mass724.579446307
IUPAC Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol
Traditional Name(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-en-1-yl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-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)CCC(CC=C(C)C)C(C)(C)O
InChI Identifier
InChI=1S/C50H76O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-31,33,36,46-47,51-53H,32,34-35,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+
InChI KeyVWIPPKPLSGQGGH-QILXTCIPSA-N