MiMeDB: Showing metabocard for Nonaflavuxanthin (MMDBc0011865)

Microbial

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:34:31 UTC

Update Date

2025-10-07 16:05:55 UTC

Metabolite ID

MMDBc0011865

Metabolite Identification

Common Name

Nonaflavuxanthin

Description

Nonaflavuxanthin is a carotenoid, a class of pigments widely found in nature that play essential roles in photosynthesis and photoprotection. This metabolite is synthesized from the precursor farnesyl pyrophosphate (FPP) through a series of enzymatic reactions involving C(40) lycopene and C(50) flavuxanthin, ultimately leading to the production of sarcinaxanthin (PMID:20802040 ). The structure of nonaflavuxanthin is characterized by its unique arrangement of hydroxy and methyl groups, specifically identified as 2-(4-hydroxy-3-methyl-2-butenyl)-1,16-didehydro-1,2-dihydro-psi,psi-carotene. Its biosynthetic pathway highlights the intricate biochemical processes that contribute to the diversity of carotenoid compounds. Nonaflavuxanthin, along with its derivatives, is of interest not only for its role in plant biology but also for its potential applications in nutrition and medicine due to its antioxidant properties (PMID:11511870 ). Understanding the chemistry and biology of nonaflavuxanthin can provide insights into its functional significance in various organisms and its potential benefits in human health.

Structure

MOL SDF PDB SMILES InChI


  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
   -3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -5.4138    9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9862   15.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1283   10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0164   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2717   15.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4125    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 16  2  0  0  0  0
 25 17  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 36  1  1  0  0  0  0
 36  2  1  0  0  0  0
 36 19  2  0  0  0  0
 37  3  2  0  0  0  0
 37  4  1  0  0  0  0
 38  5  1  0  0  0  0
 38 20  2  0  0  0  0
 38 23  1  0  0  0  0
 39  6  1  0  0  0  0
 39 21  2  0  0  0  0
 39 24  1  0  0  0  0
 40  7  1  0  0  0  0
 40 22  1  0  0  0  0
 40 25  2  0  0  0  0
 41  8  1  0  0  0  0
 41 26  2  0  0  0  0
 41 28  1  0  0  0  0
 42  9  1  0  0  0  0
 42 27  2  0  0  0  0
 42 29  1  0  0  0  0
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 60 28  1  0  0  0  0
 61 29  1  0  0  0  0
 62 30  1  0  0  0  0
 63 32  1  0  0  0  0
M  END


  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
   -3.2704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
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   -5.4138   10.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8427   12.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4125    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  2  0  0  0  0
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 26 15  1  0  0  0  0
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 28 17  2  0  0  0  0
 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
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 37  3  2  0  0  0  0
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 38  5  1  0  0  0  0
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 38 23  1  0  0  0  0
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 39 24  1  0  0  0  0
 40  7  1  0  0  0  0
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 41  8  1  0  0  0  0
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 63 32  1  0  0  0  0
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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₄₅H₆₄O

Average Mass

621.006

Monoisotopic Mass

620.495716681

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 Number

Not 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 Key

DVCGBQVEWVCRNX-WJDABEKTSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	9.22	ALOGPS
logP	12.21	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	222.26 m³·mol⁻¹	ChemAxon
Polarizability	84.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	1341.5
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (void)	2025-10-23	57.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1628.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	1226.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	1850.5
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	1380.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	6437.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	148.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	779.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1948.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1184.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	823.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	527.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	11.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	445.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	501.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	987.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2188.2
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	4261.6

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	Nonaflavuxanthin_TMS_1	C=C(C)C(C/C=C(\C)CO[Si](C)(C)C)CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C	standard non polar	2025-10-23	2171.29
Gas Chromatography	Nonaflavuxanthin_TMS_1	C=C(C)C(C/C=C(\C)CO[Si](C)(C)C)CC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C	standard polar	2025-10-23	2960.01

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0025588	Lycopene	Nonaflavuxanthin	Lycopene elongase/hydratase	Hydration/dehydration of C-O bond	RHEA	34755880
MMDBr0025589	Dimethylallylpyrophosphate	flavuxanthin	Lycopene elongase/hydratase	Hydration/dehydration of C-O bond	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Actinobacteria	1		Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00023080

Chemspider ID

59700329

KEGG Compound ID

Not Available

BioCyc ID

CPD-19285

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102303871

PDB ID

Not Available

ChEBI ID

139514

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Nonaflavuxanthin (MMDBc0011865)

MOL for #<Metabolite:0x00007fae007b6d70>

3D MOL for #<Metabolite:0x00007fae007b6d70>

3D SDF for #<Metabolite:0x00007fae007b6d70>

3D-SDF for #<Metabolite:0x00007fae007b6d70>

PDB for #<Metabolite:0x00007fae007b6d70>

3D PDB for #<Metabolite:0x00007fae007b6d70>

SMILES for #<Metabolite:0x00007fae007b6d70>

INCHI for #<Metabolite:0x00007fae007b6d70>

Structure for #<Metabolite:0x00007fae007b6d70>

3D Structure for #<Metabolite:0x00007fae007b6d70>