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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:05:57 UTC

Update Date

2022-03-07 02:55:07 UTC

HMDB ID

HMDB0036914

Secondary Accession Numbers

HMDB36914

Metabolite Identification

Common Name

Triphasiaxanthin

Description

Triphasiaxanthin belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review a small amount of articles have been published on Triphasiaxanthin.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061309242D          

 43 43  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 27 15  1  0  0  0  0
 30  1  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  2  1  0  0  0  0
 31 17  2  0  0  0  0
 31 19  1  0  0  0  0
 32  3  1  0  0  0  0
 32 20  2  0  0  0  0
 32 23  1  0  0  0  0
 33  4  1  0  0  0  0
 33 21  2  0  0  0  0
 33 24  1  0  0  0  0
 34  5  1  0  0  0  0
 34 28  1  0  0  0  0
 35  6  1  0  0  0  0
 35 22  1  0  0  0  0
 36 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37 25  1  0  0  0  0
 37 34  2  0  0  0  0
 38 26  1  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 39 38  1  0  0  0  0
 40  9  1  0  0  0  0
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 40 37  1  0  0  0  0
 41 35  2  0  0  0  0
 42 36  1  0  0  0  0
 43 38  2  0  0  0  0
M  END

HMDB0036914
     RDKit          3D
Triphasiaxanthin
 99 99  0  0  0  0  0  0  0  0999 V2000
   13.4156    1.4516    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6670    0.8546   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1040   -0.1279   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    1.5986   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4930   -0.3628   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606   -0.9166   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1390   -2.8750   -2.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2079    1.2170    3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8441   -0.2577   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3426    1.0551   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 43 98  1  0
 43 99  1  0
M  END


  Mrv0541 05061309242D          

 43 43  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35 22  1  0  0  0  0
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 43 38  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036914

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21+

> <INCHI_KEY>
DSSJLYAIYPLGLX-BEWVHMHCSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
74.54361381450687

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

> <ALOGPS_LOGP>
8.44

> <JCHEM_LOGP>
9.222701796666666

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.643041512000284

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0897152790422453

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
195.8903

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036914
     RDKit          3D
Triphasiaxanthin
 99 99  0  0  0  0  0  0  0  0999 V2000
   13.4156    1.4516    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6670    0.8546   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1040   -0.1279   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    1.5986   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.0006   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4930   -0.3628   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606   -0.9166   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1318   -2.3681   -2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390   -2.8750   -2.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 75  1  0
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 27 77  1  0
 28 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 33 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.104 -15.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564 -13.296   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000 -15.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334 -19.250   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.000 -20.020   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
CONECT    1   30                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   20                                                       
CONECT   14   19   21                                                       
CONECT   15   22   27                                                       
CONECT   16   11   30                                                       
CONECT   17   12   31                                                       
CONECT   18   13   30                                                       
CONECT   19   14   31                                                       
CONECT   20   13   32                                                       
CONECT   21   14   33                                                       
CONECT   22   15   35                                                       
CONECT   23   25   32                                                       
CONECT   24   26   33                                                       
CONECT   25   23   37                                                       
CONECT   26   24   38                                                       
CONECT   27   15   39                                                       
CONECT   28   34   36                                                       
CONECT   29   36   40                                                       
CONECT   30    1   16   18                                                  
CONECT   31    2   17   19                                                  
CONECT   32    3   20   23                                                  
CONECT   33    4   21   24                                                  
CONECT   34    5   28   37                                                  
CONECT   35    6   22   41                                                  
CONECT   36   28   29   42                                                  
CONECT   37   25   34   40                                                  
CONECT   38   26   39   43                                                  
CONECT   39    7    8   27   38                                             
CONECT   40    9   10   29   37                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   38                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

COMPND    HMDB0036914
HETATM    1  C1  UNL     1      13.416   1.452   0.638  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.667   0.855  -0.556  1.00  0.00           C  
HETATM    3  O1  UNL     1      13.104  -0.128  -1.082  1.00  0.00           O  
HETATM    4  C3  UNL     1      11.421   1.599  -0.951  1.00  0.00           C  
HETATM    5  C4  UNL     1      10.924   1.001  -2.209  1.00  0.00           C  
HETATM    6  C5  UNL     1      10.493  -0.363  -2.335  1.00  0.00           C  
HETATM    7  C6  UNL     1       9.261  -0.917  -1.650  1.00  0.00           C  
HETATM    8  C7  UNL     1       8.060  -0.143  -2.093  1.00  0.00           C  
HETATM    9  C8  UNL     1       9.438  -0.984  -0.178  1.00  0.00           C  
HETATM   10  C9  UNL     1       9.132  -2.368  -2.116  1.00  0.00           C  
HETATM   11  O2  UNL     1      10.139  -2.875  -2.709  1.00  0.00           O  
HETATM   12  C10 UNL     1       7.931  -3.146  -1.912  1.00  0.00           C  
HETATM   13  C11 UNL     1       6.847  -2.753  -1.350  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.572  -3.388  -1.109  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.173  -4.726  -1.493  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.718  -2.632  -0.502  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.345  -2.887  -0.109  1.00  0.00           C  
HETATM   18  C16 UNL     1       2.804  -1.884   0.478  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.628  -1.452   1.020  1.00  0.00           C  
HETATM   20  C18 UNL     1       0.319  -2.063   0.772  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.773  -0.346   1.818  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.865   0.325   2.367  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.208   1.217   3.148  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.128   1.252   2.872  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.349   1.384   2.776  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.951   2.153   3.833  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.027   0.901   1.567  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.312   1.010   1.288  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.605   0.416  -0.076  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.780   0.375  -0.551  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.844  -0.258  -1.940  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.949   0.926   0.103  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.126   0.749  -0.522  1.00  0.00           C  
HETATM   34  C32 UNL     1      -9.417   1.203  -0.152  1.00  0.00           C  
HETATM   35  C33 UNL     1     -10.343   1.055  -1.154  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.940   0.475  -2.467  1.00  0.00           C  
HETATM   37  C35 UNL     1     -11.705   1.553  -1.002  1.00  0.00           C  
HETATM   38  C36 UNL     1     -12.227   1.150   0.347  1.00  0.00           C  
HETATM   39  O3  UNL     1     -12.214  -0.205   0.553  1.00  0.00           O  
HETATM   40  C37 UNL     1     -11.314   1.867   1.357  1.00  0.00           C  
HETATM   41  C38 UNL     1      -9.872   1.470   1.211  1.00  0.00           C  
HETATM   42  C39 UNL     1      -9.020   2.421   1.976  1.00  0.00           C  
HETATM   43  C40 UNL     1      -9.751   0.066   1.906  1.00  0.00           C  
HETATM   44  H1  UNL     1      13.639   0.605   1.356  1.00  0.00           H  
HETATM   45  H2  UNL     1      14.366   1.816   0.228  1.00  0.00           H  
HETATM   46  H3  UNL     1      12.804   2.193   1.129  1.00  0.00           H  
HETATM   47  H4  UNL     1      10.751   1.751  -0.132  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.802   2.662  -1.175  1.00  0.00           H  
HETATM   49  H6  UNL     1      10.258   1.768  -2.769  1.00  0.00           H  
HETATM   50  H7  UNL     1      11.854   1.077  -2.916  1.00  0.00           H  
HETATM   51  H8  UNL     1      10.355  -0.652  -3.451  1.00  0.00           H  
HETATM   52  H9  UNL     1      11.363  -1.049  -2.021  1.00  0.00           H  
HETATM   53  H10 UNL     1       7.407   0.265  -1.293  1.00  0.00           H  
HETATM   54  H11 UNL     1       7.487  -0.688  -2.842  1.00  0.00           H  
HETATM   55  H12 UNL     1       8.483   0.758  -2.675  1.00  0.00           H  
HETATM   56  H13 UNL     1       8.488  -0.651   0.348  1.00  0.00           H  
HETATM   57  H14 UNL     1      10.293  -0.438   0.238  1.00  0.00           H  
HETATM   58  H15 UNL     1       9.499  -2.083   0.130  1.00  0.00           H  
HETATM   59  H16 UNL     1       7.917  -4.173  -2.290  1.00  0.00           H  
HETATM   60  H17 UNL     1       6.981  -1.703  -0.945  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.178  -4.605  -2.072  1.00  0.00           H  
HETATM   62  H19 UNL     1       5.873  -5.147  -2.224  1.00  0.00           H  
HETATM   63  H20 UNL     1       4.997  -5.382  -0.639  1.00  0.00           H  
HETATM   64  H21 UNL     1       5.156  -1.602  -0.290  1.00  0.00           H  
HETATM   65  H22 UNL     1       2.771  -3.743  -0.230  1.00  0.00           H  
HETATM   66  H23 UNL     1       3.640  -0.995   0.404  1.00  0.00           H  
HETATM   67  H24 UNL     1      -0.503  -1.356   0.550  1.00  0.00           H  
HETATM   68  H25 UNL     1       0.052  -2.710   1.669  1.00  0.00           H  
HETATM   69  H26 UNL     1       0.402  -2.798  -0.104  1.00  0.00           H  
HETATM   70  H27 UNL     1       2.896  -0.244   2.081  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.262  -0.350   2.081  1.00  0.00           H  
HETATM   72  H29 UNL     1       0.922   1.661   3.786  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.975   1.396   1.472  1.00  0.00           H  
HETATM   74  H31 UNL     1      -2.394   2.142   4.784  1.00  0.00           H  
HETATM   75  H32 UNL     1      -3.112   3.202   3.423  1.00  0.00           H  
HETATM   76  H33 UNL     1      -3.946   1.718   4.096  1.00  0.00           H  
HETATM   77  H34 UNL     1      -2.474   0.302   0.865  1.00  0.00           H  
HETATM   78  H35 UNL     1      -4.970   1.453   1.894  1.00  0.00           H  
HETATM   79  H36 UNL     1      -3.753   0.006  -0.650  1.00  0.00           H  
HETATM   80  H37 UNL     1      -4.902   0.170  -2.477  1.00  0.00           H  
HETATM   81  H38 UNL     1      -6.698   0.099  -2.477  1.00  0.00           H  
HETATM   82  H39 UNL     1      -5.813  -1.343  -1.854  1.00  0.00           H  
HETATM   83  H40 UNL     1      -6.904   1.458   0.972  1.00  0.00           H  
HETATM   84  H41 UNL     1      -7.999   0.003  -1.358  1.00  0.00           H  
HETATM   85  H42 UNL     1     -10.615   0.930  -3.234  1.00  0.00           H  
HETATM   86  H43 UNL     1     -10.101  -0.597  -2.462  1.00  0.00           H  
HETATM   87  H44 UNL     1      -8.884   0.709  -2.734  1.00  0.00           H  
HETATM   88  H45 UNL     1     -12.383   1.074  -1.763  1.00  0.00           H  
HETATM   89  H46 UNL     1     -11.764   2.667  -1.079  1.00  0.00           H  
HETATM   90  H47 UNL     1     -13.227   1.584   0.463  1.00  0.00           H  
HETATM   91  H48 UNL     1     -12.620  -0.709  -0.176  1.00  0.00           H  
HETATM   92  H49 UNL     1     -11.491   2.940   1.185  1.00  0.00           H  
HETATM   93  H50 UNL     1     -11.639   1.600   2.385  1.00  0.00           H  
HETATM   94  H51 UNL     1      -8.446   3.134   1.401  1.00  0.00           H  
HETATM   95  H52 UNL     1      -9.623   3.046   2.711  1.00  0.00           H  
HETATM   96  H53 UNL     1      -8.336   1.805   2.630  1.00  0.00           H  
HETATM   97  H54 UNL     1     -10.731  -0.188   2.345  1.00  0.00           H  
HETATM   98  H55 UNL     1      -8.997   0.165   2.714  1.00  0.00           H  
HETATM   99  H56 UNL     1      -9.437  -0.682   1.182  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3    4
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8    9   10
CONECT    8   53   54   55
CONECT    9   56   57   58
CONECT   10   11   11   12
CONECT   12   13   13   59
CONECT   13   14   60
CONECT   14   15   16   16
CONECT   15   61   62   63
CONECT   16   17   64
CONECT   17   18   18   65
CONECT   18   19   66
CONECT   19   20   21   21
CONECT   20   67   68   69
CONECT   21   22   70
CONECT   22   23   23   71
CONECT   23   24   72
CONECT   24   25   25   73
CONECT   25   26   27
CONECT   26   74   75   76
CONECT   27   28   28   77
CONECT   28   29   78
CONECT   29   30   30   79
CONECT   30   31   32
CONECT   31   80   81   82
CONECT   32   33   33   83
CONECT   33   34   84
CONECT   34   35   35   41
CONECT   35   36   37
CONECT   36   85   86   87
CONECT   37   38   88   89
CONECT   38   39   40   90
CONECT   39   91
CONECT   40   41   92   93
CONECT   41   42   43
CONECT   42   94   95   96
CONECT   43   97   98   99
END

HMDB0036914
     RDKit          3D
Triphasiaxanthin
 99 99  0  0  0  0  0  0  0  0999 V2000
   13.4156    1.4516    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6670    0.8546   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1040   -0.1279   -1.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    1.5986   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    1.0006   -2.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4930   -0.3628   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2606   -0.9166   -1.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -0.1431   -2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -0.9843   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1318   -2.3681   -2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390   -2.8750   -2.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310   -3.1461   -1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8469   -2.7527   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723   -3.3885   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -4.7260   -1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7179   -2.6316   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446   -2.8867   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.8838    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278   -1.4523    1.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190   -2.0628    0.7721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734   -0.3458    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    0.3253    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    1.2170    3.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1279    1.2524    2.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487    1.3842    2.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511    2.1533    3.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0273    0.9009    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    1.0098    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046    0.4159   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7796    0.3751   -0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8441   -0.2577   -1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9489    0.9257    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1263    0.7492   -0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169    1.2031   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3426    1.0551   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9396    0.4751   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7046    1.5534   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2273    1.1504    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2137   -0.2047    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3144    1.8672    1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8718    1.4702    1.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0198    2.4205    1.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7507    0.0657    1.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6394    0.6053    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3658    1.8165    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8045    2.1927    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7509    1.7506   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8021    2.6621   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2584    1.7684   -2.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8545    1.0768   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3553   -0.6523   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628   -1.0493   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070    0.2653   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4874   -0.6875   -2.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    0.7579   -2.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4877   -0.6508    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934   -0.4376    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4987   -2.0834    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9167   -4.1727   -2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9808   -1.7026   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778   -4.6046   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8732   -5.1472   -2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -5.3825   -0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557   -1.6015   -0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -3.7427   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405   -0.9952    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.3559    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -2.7098    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -2.7977   -0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -0.2443    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -0.3497    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225    1.6607    3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    1.3963    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    2.1417    4.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123    3.2022    3.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    1.7180    4.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    0.3020    0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696    1.4525    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528    0.0064   -0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    0.1695   -2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6978    0.0987   -2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8129   -1.3427   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9044    1.4582    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9989    0.0028   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6150    0.9301   -3.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1010   -0.5969   -2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840    0.7087   -2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3827    1.0741   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7640    2.6673   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2272    1.5844    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6198   -0.7092   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4908    2.9397    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6386    1.5999    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4460    3.1341    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6228    3.0462    2.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3361    1.8053    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7314   -0.1880    2.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9971    0.1649    2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4374   -0.6820    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
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 43 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3'-Hydroxy-5,6-seco-b,b-carotene-5,6-dione	HMDB
3-Hydroxysemi-b-carotenone	HMDB

Chemical Formula

C₄₀H₅₆O₃

Average Molecular Weight

584.8708

Monoisotopic Molecular Weight

584.422945658

IUPAC Name

(8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

Traditional Name

(8E,10E,12E,14E,16E,18E,20E,22Z,24E)-25-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-6,6,10,14,19,23-hexamethylpentacosa-8,10,12,14,16,18,20,22,24-nonaene-2,7-dione

CAS Registry Number

23939-69-7

SMILES

CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O3/c1-30(18-13-20-32(3)23-25-37-34(5)28-36(42)29-40(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39(7,8)27-15-22-35(6)41/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20-,33-21+

InChI Key

DSSJLYAIYPLGLX-BEWVHMHCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036914)
Cell membrane (HMDB: HMDB0036914)

Cellular substructure

Extracellular (HMDB: HMDB0036914)
Membrane (HMDB: HMDB0036914)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036914)

Source

Endogenous

Endogenous (HMDB: HMDB0036914)

Plant

Plant (HMDB: HMDB0036914)

Animal

Animal (HMDB: HMDB0036914)

Exogenous

Food

Food (HMDB: HMDB0036914)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036914)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036914)

Cellular process

Cell signaling (HMDB: HMDB0036914)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036914)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036914)

Nutrient

Nutrient (HMDB: HMDB0036914)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036914)

Emulsifier (HMDB: HMDB0036914)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	95 - 97 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00048 g/L	ALOGPS
logP	8.44	ALOGPS
logP	9.22	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.89 m³·mol⁻¹	ChemAxon
Polarizability	74.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	258.827	30932474
DeepCCS	[M-H]-	257.002	30932474
DeepCCS	[M-2H]-	290.245	30932474
DeepCCS	[M+Na]+	264.433	30932474
AllCCS	[M+H]+	259.9	32859911
AllCCS	[M+H-H2O]+	258.4	32859911
AllCCS	[M+NH4]+	261.3	32859911
AllCCS	[M+Na]+	261.7	32859911
AllCCS	[M-H]-	233.5	32859911
AllCCS	[M+Na-2H]-	238.2	32859911
AllCCS	[M+HCOO]-	243.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triphasiaxanthin	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	6361.7	Standard polar	33892256
Triphasiaxanthin	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	4712.2	Standard non polar	33892256
Triphasiaxanthin	CC(=O)CCCC(C)(C)C(=O)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C1=C(C)CC(O)CC1(C)C	4458.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triphasiaxanthin,1TMS,isomer #1	CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C)CC1(C)C	4690.6	Semi standard non polar	33892256
Triphasiaxanthin,1TMS,isomer #2	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C	4826.8	Semi standard non polar	33892256
Triphasiaxanthin,1TMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C	4772.2	Semi standard non polar	33892256
Triphasiaxanthin,2TMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4763.3	Semi standard non polar	33892256
Triphasiaxanthin,2TMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4657.4	Standard non polar	33892256
Triphasiaxanthin,2TMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4716.5	Semi standard non polar	33892256
Triphasiaxanthin,2TMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C)CC1(C)C)O[Si](C)(C)C	4584.2	Standard non polar	33892256
Triphasiaxanthin,1TBDMS,isomer #1	CC(=O)CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C	4911.0	Semi standard non polar	33892256
Triphasiaxanthin,1TBDMS,isomer #2	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C(C)(C)C	5038.3	Semi standard non polar	33892256
Triphasiaxanthin,1TBDMS,isomer #3	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C)O[Si](C)(C)C(C)(C)C	4980.0	Semi standard non polar	33892256
Triphasiaxanthin,2TBDMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	5226.8	Semi standard non polar	33892256
Triphasiaxanthin,2TBDMS,isomer #1	CC(=CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	5110.8	Standard non polar	33892256
Triphasiaxanthin,2TBDMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	5161.9	Semi standard non polar	33892256
Triphasiaxanthin,2TBDMS,isomer #2	C=C(CCCC(C)(C)C(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C)O[Si](C)(C)C(C)(C)C	5020.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mo-3000390000-0ad61cd2506f85f5b65b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0006-7200059000-c1d5db8d1d7b1de99a42	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS ("Triphasiaxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triphasiaxanthin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 10V, Positive-QTOF	splash10-014i-0110290000-0f8204cafe1ad1868df3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 20V, Positive-QTOF	splash10-02c2-0536960000-808b86e0021aacba49ab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 40V, Positive-QTOF	splash10-02dj-3649630000-aa6b17af5536cc85a59d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 10V, Negative-QTOF	splash10-001i-0100090000-6ce894fa993e1733a09b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 20V, Negative-QTOF	splash10-00lr-2200490000-83d08df898831f864aad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 40V, Negative-QTOF	splash10-066r-9200840000-018af41190ecb5cd239f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 10V, Positive-QTOF	splash10-02vi-0001390000-43aac03b6e502c90a212	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 20V, Positive-QTOF	splash10-016r-1001930000-2987163a679a6c6b6dba	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 40V, Positive-QTOF	splash10-00o1-3405900000-ad3e661b58a64fc44de6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 10V, Negative-QTOF	splash10-001i-0010290000-ce987cdc72df0f387824	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 20V, Negative-QTOF	splash10-067i-7713290000-df3aae7e3e1d276c67d3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triphasiaxanthin 40V, Negative-QTOF	splash10-0a6r-9302720000-c027af8eb71cec64169d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015878

KNApSAcK ID

C00023170

Chemspider ID

35014312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752090

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Triphasiaxanthin (HMDB0036914)

MOL for HMDB0036914 (Triphasiaxanthin)

3D MOL for HMDB0036914 (Triphasiaxanthin)

3D SDF for HMDB0036914 (Triphasiaxanthin)

3D-SDF for HMDB0036914 (Triphasiaxanthin)

PDB for HMDB0036914 (Triphasiaxanthin)

3D PDB for HMDB0036914 (Triphasiaxanthin)

SMILES for HMDB0036914 (Triphasiaxanthin)

INCHI for HMDB0036914 (Triphasiaxanthin)

Structure for HMDB0036914 (Triphasiaxanthin)

3D Structure for HMDB0036914 (Triphasiaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra