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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:59 UTC

Update Date

2022-03-07 02:52:18 UTC

HMDB ID

HMDB0029840

Secondary Accession Numbers

HMDB29840

Metabolite Identification

Common Name

Vulgaxanthin I

Description

Vulgaxanthin I belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Vulgaxanthin I has been detected, but not quantified in, a few different foods, such as common beets (Beta vulgaris), red beetroots (Beta vulgaris var. rubra), and root vegetables. This could make vulgaxanthin I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vulgaxanthin I.

Structure

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

HMDB0029840
     RDKit          3D
Vulgaxanthin I
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.0003    0.6544    2.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    0.2740    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    0.3614    2.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.2281    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.5236   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    0.6606   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.1373   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.0182   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.5308   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -0.6732   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.3345    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    0.0404    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.3782    2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.7345    3.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.3126    3.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.0980    0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -0.1496   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -0.6190   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793   -0.7542   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -0.9175   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.1999   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.6572   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.2619   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    1.9241   -2.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.5948    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733    0.0082    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    0.4197   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.2141    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -0.9774   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.3551    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.0942    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.2564    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.7862   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -0.3993    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    0.9300    4.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    0.3388    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.8039   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -0.2522   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.3903   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -2.1112   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.2556   -3.3321 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 21 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
M  END


  Mrv0541 02241215532D          

 24 24  0  0  0  0            999 V2000
   -2.4802    0.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656   -0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    0.2037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3656    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7483    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122   -0.6096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629   -0.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029840

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+

> <INCHI_KEY>
PDBJJFJKNSKTSW-SIABEIIVSA-N

> <FORMULA>
C14H17N3O7

> <MOLECULAR_WEIGHT>
339.3007

> <EXACT_MASS>
339.106649913

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16626087527192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-3.783240166564725

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5672069750538795

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6432853555481786

> <JCHEM_PKA_STRONGEST_BASIC>
8.59154944914963

> <JCHEM_POLAR_SURFACE_AREA>
179.37999999999997

> <JCHEM_REFRACTIVITY>
80.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029840
     RDKit          3D
Vulgaxanthin I
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.0003    0.6544    2.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    0.2740    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    0.3614    2.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.2281    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.5236   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    0.6606   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.1373   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.0182   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.5308   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -0.6732   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.3345    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    0.0404    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.3782    2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.7345    3.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.3126    3.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.0980    0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -0.1496   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -0.6190   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793   -0.7542   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -0.9175   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.1999   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.6572   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.2619   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    1.9241   -2.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.5948    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733    0.0082    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    0.4197   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.2141    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -0.9774   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.3551    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.0942    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.2564    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.7862   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -0.3993    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    0.9300    4.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    0.3388    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.8039   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -0.2522   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.3903   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -2.1112   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.2556   -3.3321 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 21 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  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  N   UNK     0      -4.630   0.380   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.263   1.138   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897   0.380   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.897  -1.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.263  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.630  -1.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.844  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.844  -3.415   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.682  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.682  -1.138   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.682   0.380   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.049   1.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.263   0.380   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.630   1.138   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.996   0.380   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.211   1.138   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.682   3.415   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.049   2.656   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.263   3.415   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       5.996  -1.138   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      -4.630   3.415   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.263   2.656   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.897   3.415   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.211  -1.138   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   12   17   19                                                  
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   22                                                            
CONECT   22    2   21   23                                                  
CONECT   23   22                                                            
CONECT   24    7                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0029840
HETATM    1  N1  UNL     1       6.000   0.654   2.181  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.823   0.274   1.511  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.718   0.361   2.085  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.895  -0.228   0.131  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.584  -0.524  -0.514  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.656   0.661  -0.640  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.448   0.137  -1.295  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.348  -0.018  -0.628  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.867  -0.531  -1.232  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.952  -0.673  -0.516  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.007  -0.335   0.902  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.168   0.040   1.424  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.219   0.378   2.841  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.311   0.735   3.349  1.00  0.00           O  
HETATM   15  O3  UNL     1      -2.086   0.313   3.635  1.00  0.00           O  
HETATM   16  N3  UNL     1      -4.315   0.098   0.586  1.00  0.00           N  
HETATM   17  C11 UNL     1      -4.278  -0.150  -0.839  1.00  0.00           C  
HETATM   18  C12 UNL     1      -5.626  -0.619  -1.254  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.579  -0.754  -0.460  1.00  0.00           O  
HETATM   20  O5  UNL     1      -5.818  -0.917  -2.592  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.232  -1.200  -1.118  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.272   1.657  -1.531  1.00  0.00           C  
HETATM   23  O6  UNL     1       4.303   2.262  -1.182  1.00  0.00           O  
HETATM   24  O7  UNL     1       2.710   1.924  -2.755  1.00  0.00           O  
HETATM   25  H1  UNL     1       6.396   1.595   2.016  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.473   0.008   2.834  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.550   0.420  -0.512  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.451  -1.214   0.184  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.806  -0.977  -1.509  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.112  -1.355   0.068  1.00  0.00           H  
HETATM   31  H7  UNL     1       2.400   1.094   0.348  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.382   0.256   0.396  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.840  -0.786  -2.282  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.101  -0.399   1.489  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.954   0.930   4.449  1.00  0.00           H  
HETATM   36  H12 UNL     1      -5.229   0.339   1.069  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.069   0.804  -1.358  1.00  0.00           H  
HETATM   38  H14 UNL     1      -6.305  -0.252  -3.194  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.102  -1.390  -2.198  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.494  -2.111  -0.557  1.00  0.00           H  
HETATM   41  H17 UNL     1       2.223   1.256  -3.332  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3    4
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   22   31
CONECT    7    8    8
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   21
CONECT   11   12   12   34
CONECT   12   13   16
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   36
CONECT   17   18   21   37
CONECT   18   19   19   20
CONECT   20   38
CONECT   21   39   40
CONECT   22   23   23   24
CONECT   24   41
END

HMDB0029840
     RDKit          3D
Vulgaxanthin I
 41 41  0  0  0  0  0  0  0  0999 V2000
    6.0003    0.6544    2.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8226    0.2740    1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181    0.3614    2.0854 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -0.2281    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.5236   -0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    0.6606   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    0.1373   -1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.0182   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672   -0.5308   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -0.6732   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.3345    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680    0.0404    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.3782    2.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.7345    3.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.3126    3.6352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    0.0980    0.5862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -0.1496   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260   -0.6190   -1.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793   -0.7542   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8180   -0.9175   -2.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316   -1.1999   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    1.6572   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034    2.2619   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    1.9241   -2.7552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.5948    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4733    0.0082    2.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    0.4197   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4514   -1.2141    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -0.9774   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.3551    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.0942    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    0.2564    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.7862   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -0.3993    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    0.9300    4.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2293    0.3388    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    0.8039   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046   -0.2522   -3.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.3903   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4944   -2.1112   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    1.2556   -3.3321 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 21 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Vulgaxanthin-I	HMDB
(4Z)-4-[(2E)-2-{[1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₄H₁₇N₃O₇

Average Molecular Weight

339.3007

Monoisotopic Molecular Weight

339.106649913

IUPAC Name

(4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(4Z)-4-[(2E)-2-[(3-carbamoyl-1-carboxypropyl)imino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

904-62-1

SMILES

NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+

InChI Key

PDBJJFJKNSKTSW-SIABEIIVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine 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

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Tetrahydropyridine
Fatty amide
Hydropyridine
Fatty acyl
Carboxamide group
Carboxylic acid salt
Primary carboxylic acid amide
Shiff base
Amino acid
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Primary aldimine
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic salt
Amine
Organic oxide
Carbonyl group
Organic zwitterion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029840)
Cytoplasm (HMDB: HMDB0029840)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029840)

Source

Endogenous

Endogenous (HMDB: HMDB0029840)

Plant

Plant (HMDB: HMDB0029840)

Exogenous

Food

Food (HMDB: HMDB0029840)

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)
Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Common beet (FooDB: FOOD00025)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	0.26 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-3.8	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.92 m³·mol⁻¹	ChemAxon
Polarizability	32.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	174.486	30932474
DeepCCS	[M-H]-	172.128	30932474
DeepCCS	[M-2H]-	206.613	30932474
DeepCCS	[M+Na]+	182.903	30932474
AllCCS	[M+H]+	174.6	32859911
AllCCS	[M+H-H2O]+	171.8	32859911
AllCCS	[M+NH4]+	177.1	32859911
AllCCS	[M+Na]+	177.9	32859911
AllCCS	[M-H]-	174.9	32859911
AllCCS	[M+Na-2H]-	174.9	32859911
AllCCS	[M+HCOO]-	175.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vulgaxanthin I	NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	4743.0	Standard polar	33892256
Vulgaxanthin I	NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	2384.3	Standard non polar	33892256
Vulgaxanthin I	NC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	3738.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vulgaxanthin I,1TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O)N1	3206.8	Semi standard non polar	33892256
Vulgaxanthin I,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(N)=O)C(=O)O)C=C(C(=O)O)N1	3208.9	Semi standard non polar	33892256
Vulgaxanthin I,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3245.9	Semi standard non polar	33892256
Vulgaxanthin I,1TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O	3333.6	Semi standard non polar	33892256
Vulgaxanthin I,1TMS,isomer #5	C[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC1C(=O)O	3258.9	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1	3142.5	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #10	C[Si](C)(C)N(C(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O)[Si](C)(C)C	3420.9	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O	3254.5	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1	3117.7	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #3	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C1)C(=O)O	3209.8	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C	3198.5	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1	3132.6	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O	3219.9	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(N)=O)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3172.9	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C	3247.1	Semi standard non polar	33892256
Vulgaxanthin I,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	3185.8	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1	3064.3	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #10	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C(C(=O)O)N1	3286.1	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O	3200.2	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3318.6	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C	3203.5	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #14	C[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC1C(=O)O	3328.9	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C	3154.1	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C	3153.1	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O	3130.3	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3136.3	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC(C(=O)O)N1	3299.5	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O	3196.2	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	3164.0	Semi standard non polar	33892256
Vulgaxanthin I,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1	3150.6	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	3086.9	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2962.3	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3240.3	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #10	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	2941.3	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	3257.8	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	2916.9	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3096.7	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2767.6	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1	3225.6	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1	2915.4	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C	3136.8	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C	2888.6	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1	3232.7	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1	2983.9	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O	3134.3	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O	2897.3	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C	3262.3	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C	2983.4	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1	3236.4	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1	2994.0	Standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	3155.0	Semi standard non polar	33892256
Vulgaxanthin I,4TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2832.0	Standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1	3168.6	Semi standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1	3009.4	Standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	3086.4	Semi standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2882.6	Standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C	3205.1	Semi standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C	2978.8	Standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3213.7	Semi standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2998.8	Standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1	3212.6	Semi standard non polar	33892256
Vulgaxanthin I,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1	2921.3	Standard non polar	33892256
Vulgaxanthin I,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3172.8	Semi standard non polar	33892256
Vulgaxanthin I,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2986.7	Standard non polar	33892256
Vulgaxanthin I,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O)N1	3435.2	Semi standard non polar	33892256
Vulgaxanthin I,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(N)=O)C(=O)O)C=C(C(=O)O)N1	3436.7	Semi standard non polar	33892256
Vulgaxanthin I,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3483.8	Semi standard non polar	33892256
Vulgaxanthin I,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O	3567.7	Semi standard non polar	33892256
Vulgaxanthin I,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC1C(=O)O	3511.5	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1	3594.0	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O)[Si](C)(C)C(C)(C)C	3829.0	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O	3735.8	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3550.4	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C1)C(=O)O	3665.0	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3652.7	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1	3600.6	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3665.9	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(N)=O)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3639.5	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3707.3	Semi standard non polar	33892256
Vulgaxanthin I,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	3666.2	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3735.1	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C(C(=O)O)N1	3924.3	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3875.5	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3981.7	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3899.4	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CC1C(=O)O	3990.7	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3820.5	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3835.3	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3781.3	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3804.8	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CC(C(=O)O)N1	3918.2	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O	3868.0	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3824.1	Semi standard non polar	33892256
Vulgaxanthin I,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1	3837.0	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3939.4	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3559.3	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4125.6	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3505.2	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	4154.1	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	3499.1	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3968.5	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3336.7	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1	4074.0	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1	3504.0	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	4025.1	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1)C(=O)O[Si](C)(C)C(C)(C)C	3429.0	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	4047.2	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3573.4	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	4002.0	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O	3418.7	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	4109.3	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3498.0	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1	4097.0	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1	3660.4	Standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	4053.5	Semi standard non polar	33892256
Vulgaxanthin I,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3418.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgaxanthin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4391000000-160ab9813b834d724b20	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgaxanthin I GC-MS (3 TMS) - 70eV, Positive	splash10-006x-5006950000-4cd55fa0e1404b472fd4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgaxanthin I 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 - Vulgaxanthin I 10V, Positive-QTOF	splash10-006x-0269000000-b8eed60da1578a9bfa11	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 20V, Positive-QTOF	splash10-002f-0983000000-ffceec513cff636b3b1a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 40V, Positive-QTOF	splash10-0002-4970000000-0e84323f956f36b98ecd	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 10V, Negative-QTOF	splash10-000i-0269000000-225fc7be71b9979c5a9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 20V, Negative-QTOF	splash10-0006-2292000000-d763b8fcf0a60c1469ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 40V, Negative-QTOF	splash10-0006-9310000000-2ca3b2c487a16eebf15d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 10V, Positive-QTOF	splash10-006x-0039000000-c03decb8c5b28ff90200	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 20V, Positive-QTOF	splash10-004m-0291000000-20d54a510f00d18233f3	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 40V, Positive-QTOF	splash10-0udj-0930000000-d60a01afed97bc81fd55	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 10V, Negative-QTOF	splash10-0079-0059000000-88883c72fbdd05a3a77f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 20V, Negative-QTOF	splash10-002f-1190000000-148bf2ad66e247b74246	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin I 40V, Negative-QTOF	splash10-0007-6790000000-cdc22f74af1b19d57b66	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22524619

PDB ID

Not Available

ChEBI ID

174560

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Vulgaxanthin I (HMDB0029840)

MOL for HMDB0029840 (Vulgaxanthin I)

3D MOL for HMDB0029840 (Vulgaxanthin I)

3D SDF for HMDB0029840 (Vulgaxanthin I)

3D-SDF for HMDB0029840 (Vulgaxanthin I)

PDB for HMDB0029840 (Vulgaxanthin I)

3D PDB for HMDB0029840 (Vulgaxanthin I)

SMILES for HMDB0029840 (Vulgaxanthin I)

INCHI for HMDB0029840 (Vulgaxanthin I)

Structure for HMDB0029840 (Vulgaxanthin I)

3D Structure for HMDB0029840 (Vulgaxanthin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra