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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-04-06 16:21:15 UTC

Update Date

2021-09-14 15:45:34 UTC

HMDB ID

HMDB0012221

Secondary Accession Numbers

HMDB12221

Metabolite Identification

Common Name

Dopaxanthin

Description

Dopaxanthin belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Dopaxanthin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Dopaxanthin.

Structure

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


  Mrv0541 02241203502D          

 28 29  0  0  1  0            999 V2000
   23.3402   -7.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6183   -7.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0482   -7.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   -6.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114   -8.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0414   -8.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6320   -6.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265   -9.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8931   -9.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7496   -9.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6252   -5.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849   -8.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8827   -9.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7392   -9.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4680   -8.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1099   -4.7527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6252   -4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9349   -4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -5.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -4.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -5.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -5.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6  8  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0012221
     RDKit          3D
Dopaxanthin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.7658    3.2234    2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    2.9228    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    3.7104    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924    1.7856    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.0086    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.1310   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.7000   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.8141   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -2.3822   -1.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.9681   -0.6766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2344   -0.7335   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.1766   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.6073   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -0.0802   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.8947    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    1.4347    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.3105    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.2980    1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.7971    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -2.0099    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.5479    1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -2.5619    1.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.6572   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.0623   -0.9938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2569   -0.6128    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -0.0355    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -1.9612   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    1.4728   -0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    3.7338    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.2069    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.2462    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.1588   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -2.7795   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.0233   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.0341   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.3647   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -0.4407   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    2.1429    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    2.6440    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    1.1516    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -3.4072    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.5458   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -1.7485   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.0401   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -2.4150   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    2.2346   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  4  1  0
 19 12  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  6
 27 45  1  0
 28 46  1  0
M  END


  Mrv0541 02241203502D          

 28 29  0  0  1  0            999 V2000
   23.3402   -7.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6183   -7.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0482   -7.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3436   -6.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6114   -8.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.0414   -8.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6320   -6.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3265   -9.1424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8931   -9.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7496   -9.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6252   -5.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1849   -8.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8827   -9.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7392   -9.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4680   -8.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1099   -4.7527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6252   -4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9349   -4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -5.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405   -4.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8415   -5.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -4.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1299   -5.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4150   -5.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6965   -5.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
  6  8  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012221

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1

> <INCHI_KEY>
YSNPSKZBOQYUHH-AFUNOPLTSA-N

> <FORMULA>
C18H18N2O8

> <MOLECULAR_WEIGHT>
390.3441

> <EXACT_MASS>
390.106315562

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
37.66967207845899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
-0.477886773489572

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8660634718557474

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4856635584974236

> <JCHEM_PKA_STRONGEST_BASIC>
8.224162298136392

> <JCHEM_POLAR_SURFACE_AREA>
176.75

> <JCHEM_REFRACTIVITY>
96.8931

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dopaxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0012221
     RDKit          3D
Dopaxanthin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.7658    3.2234    2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    2.9228    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    3.7104    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924    1.7856    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.0086    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.1310   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.7000   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.8141   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -2.3822   -1.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.9681   -0.6766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2344   -0.7335   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.1766   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.6073   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -0.0802   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.8947    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    1.4347    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.3105    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.2980    1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.7971    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -2.0099    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.5479    1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -2.5619    1.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.6572   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.0623   -0.9938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2569   -0.6128    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -0.0355    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -1.9612   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    1.4728   -0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    3.7338    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.2069    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.2462    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.1588   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -2.7795   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.0233   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.0341   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.3647   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -0.4407   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    2.1429    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    2.6440    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    1.1516    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -3.4072    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.5458   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -1.7485   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.0401   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -2.4150   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    2.2346   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  4  1  0
 19 12  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  6
 27 45  1  0
 28 46  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      43.568 -13.986   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.221 -14.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      44.890 -14.762   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.575 -12.446   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.208 -16.283   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.877 -16.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.246 -11.669   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      43.543 -17.066   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      40.867 -17.046   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.199 -17.091   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      42.234 -10.117   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      39.545 -16.257   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      40.848 -18.586   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      46.180 -18.631   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      47.540 -16.328   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      43.138  -8.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      42.234  -7.627   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.678  -8.865   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.771  -8.108   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      45.436 -10.200   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      45.436  -7.524   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      39.442  -7.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      40.771  -9.642   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.108  -8.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.442 -10.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      38.108  -9.648   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      36.767  -7.332   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      36.767 -10.412   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    1    7                                                       
CONECT    5    2    8    9                                                  
CONECT    6    3   10    8                                                  
CONECT    7    4   11                                                       
CONECT    8    5    6                                                       
CONECT    9    5   12   13                                                  
CONECT   10    6   14   15                                                  
CONECT   11    7   16                                                       
CONECT   12    9                                                            
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   10                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16   19                                                       
CONECT   18   16   20   21                                                  
CONECT   19   17   22   23                                                  
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   19   24                                                       
CONECT   23   19   25                                                       
CONECT   24   22   26   27                                                  
CONECT   25   23   26                                                       
CONECT   26   24   28   25                                                  
CONECT   27   24                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0012221
HETATM    1  O1  UNL     1      -2.766   3.223   2.154  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.561   2.923   1.229  1.00  0.00           C  
HETATM    3  O2  UNL     1      -4.685   3.710   1.066  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.292   1.786   0.372  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.231   1.009   0.493  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.001  -0.131  -0.398  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.782  -0.700  -0.454  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.605  -1.814  -1.343  1.00  0.00           C  
HETATM    9  N1  UNL     1       0.524  -2.382  -1.428  1.00  0.00           N  
HETATM   10  C7  UNL     1       1.646  -1.968  -0.677  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.234  -0.734  -1.292  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.399  -0.177  -0.615  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.663  -0.607  -0.935  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.781  -0.080  -0.308  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.647   0.895   0.657  1.00  0.00           C  
HETATM   16  O3  UNL     1       6.779   1.435   1.299  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.369   1.311   0.961  1.00  0.00           C  
HETATM   18  O4  UNL     1       4.200   2.298   1.937  1.00  0.00           O  
HETATM   19  C14 UNL     1       3.250   0.797   0.348  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.549  -2.010   0.769  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.461  -1.548   1.490  1.00  0.00           O  
HETATM   22  O6  UNL     1       0.451  -2.562   1.410  1.00  0.00           O  
HETATM   23  C16 UNL     1      -3.111  -0.657  -1.237  1.00  0.00           C  
HETATM   24  C17 UNL     1      -4.385   0.062  -0.994  1.00  0.00           C  
HETATM   25  C18 UNL     1      -5.257  -0.613   0.001  1.00  0.00           C  
HETATM   26  O7  UNL     1      -5.767  -0.036   0.990  1.00  0.00           O  
HETATM   27  O8  UNL     1      -5.522  -1.961  -0.174  1.00  0.00           O  
HETATM   28  N2  UNL     1      -4.210   1.473  -0.660  1.00  0.00           N  
HETATM   29  H1  UNL     1      -5.462   3.734   1.727  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.505   1.207   1.267  1.00  0.00           H  
HETATM   31  H3  UNL     1      -0.052  -0.246   0.191  1.00  0.00           H  
HETATM   32  H4  UNL     1      -1.472  -2.159  -1.947  1.00  0.00           H  
HETATM   33  H5  UNL     1       2.453  -2.780  -0.932  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.605  -1.023  -2.337  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.469   0.034  -1.516  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.786  -1.365  -1.684  1.00  0.00           H  
HETATM   37  H9  UNL     1       6.759  -0.441  -0.583  1.00  0.00           H  
HETATM   38  H10 UNL     1       6.694   2.143   2.001  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.296   2.644   2.204  1.00  0.00           H  
HETATM   40  H12 UNL     1       2.242   1.152   0.615  1.00  0.00           H  
HETATM   41  H13 UNL     1       0.615  -3.407   1.976  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.837  -0.546  -2.320  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.251  -1.749  -1.077  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.977   0.040  -1.956  1.00  0.00           H  
HETATM   45  H17 UNL     1      -5.388  -2.415  -1.060  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.752   2.235  -1.171  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   29
CONECT    4    5    5   28
CONECT    5    6   30
CONECT    6    7    7   23
CONECT    7    8   31
CONECT    8    9    9   32
CONECT    9   10
CONECT   10   11   20   33
CONECT   11   12   34   35
CONECT   12   13   13   19
CONECT   13   14   36
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   38
CONECT   17   18   19   19
CONECT   18   39
CONECT   19   40
CONECT   20   21   21   22
CONECT   22   41
CONECT   23   24   42   43
CONECT   24   25   28   44
CONECT   25   26   26   27
CONECT   27   45
CONECT   28   46
END

HMDB0012221
     RDKit          3D
Dopaxanthin
 46 47  0  0  0  0  0  0  0  0999 V2000
   -2.7658    3.2234    2.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5608    2.9228    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    3.7104    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2924    1.7856    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    1.0086    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012   -0.1310   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -0.7000   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.8141   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -2.3822   -1.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464   -1.9681   -0.6766 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2344   -0.7335   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994   -0.1766   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.6073   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -0.0802   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.8947    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792    1.4347    1.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.3105    0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.2980    1.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500    0.7971    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488   -2.0099    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -1.5479    1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -2.5619    1.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.6572   -1.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    0.0623   -0.9938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2569   -0.6128    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7674   -0.0355    0.9896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -1.9612   -0.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105    1.4728   -0.6597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    3.7338    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.2069    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -0.2462    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.1588   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -2.7795   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.0233   -2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.0341   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -1.3647   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7592   -0.4407   -0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    2.1429    2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    2.6440    2.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    1.1516    0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -3.4072    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8374   -0.5458   -2.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510   -1.7485   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    0.0401   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3876   -2.4150   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    2.2346   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 10 20  1  0
 20 21  2  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  0
 28  4  1  0
 19 12  1  0
  3 29  1  0
  5 30  1  0
  7 31  1  0
  8 32  1  0
 10 33  1  6
 11 34  1  0
 11 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 18 39  1  0
 19 40  1  0
 22 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  6
 27 45  1  0
 28 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-Dihydropyridine-2,6-dicarboxylic acid	HMDB
(2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	HMDB

Chemical Formula

C₁₈H₁₈N₂O₈

Average Molecular Weight

390.3441

Monoisotopic Molecular Weight

390.106315562

IUPAC Name

(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

dopaxanthin

CAS Registry Number

71199-31-0

SMILES

OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C18H18N2O8/c21-14-2-1-9(8-15(14)22)5-11(16(23)24)19-4-3-10-6-12(17(25)26)20-13(7-10)18(27)28/h1-4,6,8,11,13,20-22H,5,7H2,(H,23,24)(H,25,26)(H,27,28)/b10-3-,19-4-/t11-,13-/m0/s1

InChI Key

YSNPSKZBOQYUHH-AFUNOPLTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
L-alpha-amino acid
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Tetrahydropyridine
Phenol
Monocyclic benzene moiety
Benzenoid
Hydropyridine
Shiff base
Amino acid
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Organoheterocyclic compound
Secondary amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Imine
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

catecholamine (CHEBI:4700 )
Betaxanthins (C08543 )

Ontology

Not Available

Urine (PMID: 22624806)

Source

Endogenous

Endogenous (HMDB: HMDB0012221)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.11 g/L	ALOGPS
logP	1.99	ALOGPS
logP	-0.48	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.49	ChemAxon
pKa (Strongest Basic)	8.22	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	176.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.89 m³·mol⁻¹	ChemAxon
Polarizability	37.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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]+	183.393	30932474
DeepCCS	[M-H]-	180.997	30932474
DeepCCS	[M-2H]-	213.915	30932474
DeepCCS	[M+Na]+	189.507	30932474
AllCCS	[M+H]+	188.9	32859911
AllCCS	[M+H-H2O]+	186.3	32859911
AllCCS	[M+NH4]+	191.3	32859911
AllCCS	[M+Na]+	192.0	32859911
AllCCS	[M-H]-	185.6	32859911
AllCCS	[M+Na-2H]-	185.7	32859911
AllCCS	[M+HCOO]-	186.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.81 minutes	32390414
Predicted by Siyang on May 30, 2022	11.1924 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.13 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	325.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	843.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	205.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	71.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	308.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	304.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	740.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	668.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	221.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1104.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	210.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	536.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	290.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	373.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dopaxanthin	OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O	5623.5	Standard polar	33892256
Dopaxanthin	OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O	2482.6	Standard non polar	33892256
Dopaxanthin	OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)\N=C/C=C1\C[C@H](NC(=C1)C(O)=O)C(O)=O	4068.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dopaxanthin,1TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	3739.0	Semi standard non polar	33892256
Dopaxanthin,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N[C@H](C(=O)O)C2)C(=O)O)C=C1O	3750.7	Semi standard non polar	33892256
Dopaxanthin,1TMS,isomer #3	C[Si](C)(C)OC1=CC(C[C@H](/N=C\C=C2\C=C(C(=O)O)N[C@H](C(=O)O)C2)C(=O)O)=CC=C1O	3747.5	Semi standard non polar	33892256
Dopaxanthin,1TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1	3739.3	Semi standard non polar	33892256
Dopaxanthin,1TMS,isomer #5	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C=C(C(=O)O)N1	3722.8	Semi standard non polar	33892256
Dopaxanthin,1TMS,isomer #6	C[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@H]1C(=O)O	3699.9	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	3604.6	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1	3588.3	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #11	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1	3596.4	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #12	C[Si](C)(C)OC1=CC(C[C@H](/N=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C2)C(=O)O)=CC=C1O	3622.3	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1	3586.4	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #14	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C	3570.1	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3586.3	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	3603.0	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1	3594.3	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C)C1	3575.8	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C1	3581.6	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1	3585.1	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C(C(=O)O)N1	3596.0	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N[C@H](C(=O)O)C2)C(=O)O)C=C1O[Si](C)(C)C	3697.5	Semi standard non polar	33892256
Dopaxanthin,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C2)C(=O)O)C=C1O	3627.2	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #1	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	3601.5	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1	3457.7	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1	3585.7	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1	3495.7	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C	3499.4	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1	3594.7	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #15	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3531.1	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C2)C(=O)O)C=C1O[Si](C)(C)C	3592.4	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #17	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1	3499.8	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #18	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C	3490.8	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #19	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3528.4	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1	3494.7	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #20	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3465.1	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C)C1	3501.0	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C1	3507.0	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1	3502.6	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C)C1	3504.4	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C1	3503.1	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	3476.3	Semi standard non polar	33892256
Dopaxanthin,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3441.6	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1	3532.3	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3392.4	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #11	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1	3526.9	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #12	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C	3520.8	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #13	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3455.6	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3543.4	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #15	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3452.5	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C)C1	3528.4	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C1	3531.5	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	3450.8	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3445.2	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1	3465.8	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	3453.4	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3437.8	Semi standard non polar	33892256
Dopaxanthin,4TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1	3462.7	Semi standard non polar	33892256
Dopaxanthin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	3498.0	Semi standard non polar	33892256
Dopaxanthin,5TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3482.3	Semi standard non polar	33892256
Dopaxanthin,5TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1	3510.6	Semi standard non polar	33892256
Dopaxanthin,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3429.6	Semi standard non polar	33892256
Dopaxanthin,5TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3425.4	Semi standard non polar	33892256
Dopaxanthin,5TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3500.6	Semi standard non polar	33892256
Dopaxanthin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3486.1	Semi standard non polar	33892256
Dopaxanthin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2932.0	Standard non polar	33892256
Dopaxanthin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C2)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3891.7	Standard polar	33892256
Dopaxanthin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	3982.6	Semi standard non polar	33892256
Dopaxanthin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N[C@H](C(=O)O)C2)C(=O)O)C=C1O	3983.4	Semi standard non polar	33892256
Dopaxanthin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(C[C@H](/N=C\C=C2\C=C(C(=O)O)N[C@H](C(=O)O)C2)C(=O)O)=CC=C1O	3983.1	Semi standard non polar	33892256
Dopaxanthin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1	3977.4	Semi standard non polar	33892256
Dopaxanthin,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C=C(C(=O)O)N1	3968.7	Semi standard non polar	33892256
Dopaxanthin,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@H]1C(=O)O	3938.3	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	4065.9	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1	4043.1	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1	4048.9	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC(C[C@H](/N=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C2)C(=O)O)=CC=C1O	4064.0	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4025.5	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4019.0	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4032.6	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	4058.8	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1	4057.4	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4038.9	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C1	4025.0	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1	4047.2	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C(C(=O)O)N1	4055.3	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N[C@H](C(=O)O)C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4105.2	Semi standard non polar	33892256
Dopaxanthin,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C2)C(=O)O)C=C1O	4075.9	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O)C1	4216.2	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4152.4	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1	4194.4	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4160.0	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4204.1	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1	4208.6	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4231.6	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C(C[C@H](/N=C\C=C2\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C2)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	4240.4	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4143.7	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4189.8	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4212.4	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1	4175.1	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4151.8	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4173.5	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C1	4212.6	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1	4154.4	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4157.6	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C1	4197.6	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4103.5	Semi standard non polar	33892256
Dopaxanthin,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4139.0	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1	4301.2	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4233.1	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4296.1	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4365.9	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4342.2	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4388.5	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4316.8	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4311.6	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C1	4377.2	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4287.9	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4326.8	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4347.3	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4243.6	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CC2=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C2)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4297.2	Semi standard non polar	33892256
Dopaxanthin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4321.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dopaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006y-3938000000-cbfd0abf50c3dda714d8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dopaxanthin GC-MS (4 TMS) - 70eV, Positive	splash10-03di-5311159000-28769d1d4b39ce624556	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dopaxanthin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dopaxanthin 10V, Positive-QTOF	splash10-006y-0309000000-2af863d4e31709a78521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 20V, Positive-QTOF	splash10-0f6w-0924000000-1a6df75fb20aae50eaec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 40V, Positive-QTOF	splash10-00di-2910000000-d0790f13ba357b0d0947	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 10V, Negative-QTOF	splash10-000j-0119000000-f34bcb424ce2c3315bc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 20V, Negative-QTOF	splash10-000b-0569000000-1b557ba6c2b57e0a3836	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 40V, Negative-QTOF	splash10-0g4m-4910000000-db59f4cc3fcf338e1cf6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 10V, Negative-QTOF	splash10-000b-0019000000-b2d1f35092d1ab7037c2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 20V, Negative-QTOF	splash10-00ds-0539000000-5d90b8353130ed1a371f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 40V, Negative-QTOF	splash10-05fs-4795000000-50e32bd69d26a8202ce4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 10V, Positive-QTOF	splash10-0006-0009000000-e5691145e9f83088327d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 20V, Positive-QTOF	splash10-0002-0149000000-b6926d8ea86c156a0113	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dopaxanthin 40V, Positive-QTOF	splash10-0jba-0930000000-a822804504b9aebd217d	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	22624806	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Not Available	22624806	details

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

4700

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

Not Available

Showing metabocard for Dopaxanthin (HMDB0012221)

MOL for HMDB0012221 (Dopaxanthin)

3D MOL for HMDB0012221 (Dopaxanthin)

3D SDF for HMDB0012221 (Dopaxanthin)

3D-SDF for HMDB0012221 (Dopaxanthin)

PDB for HMDB0012221 (Dopaxanthin)

3D PDB for HMDB0012221 (Dopaxanthin)

SMILES for HMDB0012221 (Dopaxanthin)

INCHI for HMDB0012221 (Dopaxanthin)

Structure for HMDB0012221 (Dopaxanthin)

3D Structure for HMDB0012221 (Dopaxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra