Showing metabocard for Nonaflavuxanthin (MMDBc0011865)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 03:34:31 UTC
Update Date2022-08-31 06:33:39 UTC
Metabolite IDMMDBc0011865
Metabolite Identification
Common NameNonaflavuxanthin
DescriptionNonaflavuxanthin 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 a small amount of articles have been published on Nonaflavuxanthin.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb444027d0>


  Mrv1652305152105342D          

 63 62  0  0  0  0            999 V2000
  -10.4151   18.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   18.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   15.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   13.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    8.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862   16.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   11.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572   13.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006   16.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
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 37  4  1  0  0  0  0
 38  5  1  0  0  0  0
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 38 23  1  0  0  0  0
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 62 30  1  0  0  0  0
 63 32  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007fdb444027d0>

Download
3D SDF for #<Metabolite:0x00007fdb444027d0>

  Mrv1652305152105342D          

 63 62  0  0  0  0            999 V2000
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    1.7309   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
MMDBc0011865

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC(CC\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=C(C)C)C(C)=C)=C(\C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+

> <INCHI_KEY>
DVCGBQVEWVCRNX-WJDABEKTSA-N

> <FORMULA>
C45H64O

> <MOLECULAR_WEIGHT>
621.006

> <EXACT_MASS>
620.495716681

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
84.1668521696855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol

> <ALOGPS_LOGP>
9.22

> <JCHEM_LOGP>
12.211159039333332

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.644011434963762

> <JCHEM_PKA_STRONGEST_BASIC>
-2.07970939834685

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
222.25840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb444027d0>
Download
PDB for #<Metabolite:0x00007fdb444027d0>
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     -19.442  33.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.774  33.674   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231   0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.772  19.814   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.772  12.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.107  29.054   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.439  24.434   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.105   7.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.437   2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -4.056   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.772  16.734   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.772  15.194   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.774  30.594   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.439  21.354   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.105  10.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.107  25.974   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.437   5.954   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.108  31.364   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.106  17.504   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.438  14.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.774  29.054   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.439  19.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.105  12.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.440  26.744   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.773  22.124   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.771   9.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.107  24.434   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.437   7.494   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.104   5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.770   2.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.897  -1.746   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.564  -0.976   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.231  -4.056   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -18.108  32.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.106  19.044   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.438  12.884   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.440  28.284   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -12.773  23.664   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.771   8.264   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.104   3.644   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.897  -3.286   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.564   0.564   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.565  -3.286   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      -7.438  17.504   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0     -10.106  14.424   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0     -10.106  22.124   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.438   9.804   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0     -12.773  26.744   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.771   5.184   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0     -11.439  16.734   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.105  15.194   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0     -12.773  19.044   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.771  12.884   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -16.774  25.974   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0     -14.107  21.354   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.437  10.574   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0     -15.440  23.664   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.104   8.264   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.770   5.954   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.231  -0.976   0.000  0.00  0.00           H+0
CONECT    1   36                                                            
CONECT    2   36                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   42                                                            
CONECT   10   43                                                            
CONECT   11   44                                                            
CONECT   12   13   20   47                                                  
CONECT   13   12   21   48                                                  
CONECT   14   19   22                                                       
CONECT   15   23   26   49                                                  
CONECT   16   24   27   50                                                  
CONECT   17   25   28   51                                                  
CONECT   18   29   30   52                                                  
CONECT   19   14   36                                                       
CONECT   20   12   38   53                                                  
CONECT   21   13   39   54                                                  
CONECT   22   14   40                                                       
CONECT   23   15   38   55                                                  
CONECT   24   16   39   56                                                  
CONECT   25   17   40   57                                                  
CONECT   26   15   41   58                                                  
CONECT   27   16   42   59                                                  
CONECT   28   17   41   60                                                  
CONECT   29   18   42   61                                                  
CONECT   30   18   43   62                                                  
CONECT   31   33   43                                                       
CONECT   32   34   44   63                                                  
CONECT   33   31   45                                                       
CONECT   34   32   45                                                       
CONECT   35   44   46                                                       
CONECT   36    1    2   19                                                  
CONECT   37    3    4   45                                                  
CONECT   38    5   20   23                                                  
CONECT   39    6   21   24                                                  
CONECT   40    7   22   25                                                  
CONECT   41    8   26   28                                                  
CONECT   42    9   27   29                                                  
CONECT   43   10   30   31                                                  
CONECT   44   11   32   35                                                  
CONECT   45   33   34   37                                                  
CONECT   46   35                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   30                                                            
CONECT   63   32                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

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3D PDB for #<Metabolite:0x00007fdb444027d0>
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SMILES for #<Metabolite:0x00007fdb444027d0>
[H]\C(CC(CC\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=C(C)C)C(C)=C)=C(\C)CO
Download
INCHI for #<Metabolite:0x00007fdb444027d0>
InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+
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SynonymsNot Available
Molecular FormulaC45H64O
Average Mass621.006
Monoisotopic Mass620.495716681
IUPAC Name(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol
Traditional Name(2E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,8,12,16,21,25,29,33-octamethyl-5-(prop-1-en-2-yl)tetratriaconta-2,8,10,12,14,16,18,20,22,24,26,28,32-tridecaen-1-ol
CAS Registry NumberNot Available
SMILES
[H]\C(CC(CC\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=C(C)C)C(C)=C)=C(\C)CO
InChI Identifier
InChI=1S/C45H64O/c1-36(2)19-14-22-40(7)25-17-28-41(8)26-15-23-38(5)20-12-13-21-39(6)24-16-27-42(9)29-18-30-43(10)31-33-45(37(3)4)34-32-44(11)35-46/h12-13,15-21,23-30,32,45-46H,3,14,22,31,33-35H2,1-2,4-11H3/b13-12+,23-15+,24-16+,28-17+,29-18+,38-20+,39-21+,40-25+,41-26+,42-27+,43-30+,44-32+
InChI KeyDVCGBQVEWVCRNX-WJDABEKTSA-N