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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

HMDB0029841

Secondary Accession Numbers

HMDB29841

Metabolite Identification

Common Name

Vulgaxanthin II

Description

Vulgaxanthin II belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Vulgaxanthin II 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 II a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Vulgaxanthin II.

Structure

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

HMDB0029841
     RDKit          3D
Vulgaxanthin II
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.4543    2.4441   -1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.5525   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    1.5562   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.5536   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.3671    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.4284    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.7962    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.3000    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    0.9574    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.4512    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.8490    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -1.0506   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -2.3646   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -3.2426   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.6129   -2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.0745   -0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    1.2640   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    2.1001   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    1.6249   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    3.4148   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.1803    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.3404    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.4622    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -3.1034    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.4558    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.0220   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -0.0704   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.9259   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.1707    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.0477   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    0.8650    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.9528    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -1.5898    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -2.9349   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.3921   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    1.7311   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    3.9645    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    2.1718    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.5759    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -2.6562    1.2432 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  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
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
M  END


  Mrv0541 02241217442D          

 24 24  0  0  0  0            999 V2000
   -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
   -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
   -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
    0.3656    1.8296    0.0000 O   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
    1.0976    1.4229    0.0000 C   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
    3.2122   -0.6096    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
   -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
   -3.1309   -1.8296    0.0000 O   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
   -3.8629   -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  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029841

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,15-4+

> <INCHI_KEY>
POYIZOSTYKKRNT-XWKOYBCNSA-N

> <FORMULA>
C14H16N2O8

> <MOLECULAR_WEIGHT>
340.2854

> <EXACT_MASS>
340.090665498

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
31.4118313476334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-2.995461633525098

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.49966899286581

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5414434610914967

> <JCHEM_PKA_STRONGEST_BASIC>
8.581624468887759

> <JCHEM_POLAR_SURFACE_AREA>
173.59

> <JCHEM_REFRACTIVITY>
79.10269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029841
     RDKit          3D
Vulgaxanthin II
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.4543    2.4441   -1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.5525   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    1.5562   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.5536   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.3671    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.4284    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.7962    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.3000    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    0.9574    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.4512    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.8490    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -1.0506   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -2.3646   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -3.2426   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.6129   -2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.0745   -0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    1.2640   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    2.1001   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    1.6249   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    3.4148   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.1803    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.3404    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.4622    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -3.1034    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.4558    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.0220   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -0.0704   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.9259   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.1707    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.0477   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    0.8650    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.9528    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -1.5898    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -2.9349   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.3921   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    1.7311   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    3.9645    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    2.1718    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.5759    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -2.6562    1.2432 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  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
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  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      -3.263  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.630  -1.138   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.630   0.380   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.263   1.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.897   0.380   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.897  -1.138   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.682  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.682  -1.138   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.682   0.380   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.682   3.415   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.263   3.415   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.049   2.656   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.049   1.138   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.263   0.380   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.630   1.138   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.996   0.380   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.996  -1.138   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       7.211   1.138   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.630   3.415   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.263   2.656   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.897   3.415   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.844  -3.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.844  -1.897   0.000  0.00  0.00           C+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   23                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   12                                                            
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13    9   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   20                                                            
CONECT   20    4   19   21                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23    2   22   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0029841
HETATM    1  O1  UNL     1       4.454   2.444  -1.880  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.433   1.552  -0.982  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.442   1.556  -0.059  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.335   0.554  -0.965  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.570  -0.367   0.198  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.473  -1.428   0.280  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.205  -0.796   0.445  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.929   0.300   0.974  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.341   0.957   1.152  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.477   0.451   0.761  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.534  -0.849   0.104  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.587  -1.051  -0.701  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.649  -2.365  -1.368  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.768  -3.243  -1.193  1.00  0.00           O  
HETATM   15  O4  UNL     1      -3.732  -2.613  -2.216  1.00  0.00           O  
HETATM   16  N2  UNL     1      -3.594  -0.074  -0.907  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.374   1.264  -0.458  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.569   2.100  -0.442  1.00  0.00           C  
HETATM   19  O5  UNL     1      -5.671   1.625  -0.804  1.00  0.00           O  
HETATM   20  O6  UNL     1      -4.472   3.415  -0.024  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.787   1.180   0.957  1.00  0.00           C  
HETATM   22  C14 UNL     1       2.720  -2.340   1.420  1.00  0.00           C  
HETATM   23  O7  UNL     1       1.873  -2.462   2.339  1.00  0.00           O  
HETATM   24  O8  UNL     1       3.883  -3.103   1.541  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.299   1.456   0.934  1.00  0.00           H  
HETATM   26  H2  UNL     1       2.332   1.022  -0.959  1.00  0.00           H  
HETATM   27  H3  UNL     1       3.425  -0.070  -1.895  1.00  0.00           H  
HETATM   28  H4  UNL     1       4.518  -0.926  -0.019  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.695   0.171   1.143  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.531  -2.048  -0.653  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.794   0.865   1.377  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.412   1.953   1.644  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.772  -1.590   0.275  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.591  -2.935  -1.747  1.00  0.00           H  
HETATM   35  H11 UNL     1      -4.470  -0.392  -1.391  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.553   1.731  -1.074  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.208   3.965   0.351  1.00  0.00           H  
HETATM   38  H14 UNL     1      -2.639   2.172   1.385  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.450   0.576   1.595  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.740  -2.656   1.243  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   22   30
CONECT    7    8    8
CONECT    8    9   31
CONECT    9   10   10   32
CONECT   10   11   21
CONECT   11   12   12   33
CONECT   12   13   16
CONECT   13   14   14   15
CONECT   15   34
CONECT   16   17   35
CONECT   17   18   21   36
CONECT   18   19   19   20
CONECT   20   37
CONECT   21   38   39
CONECT   22   23   23   24
CONECT   24   40
END

HMDB0029841
     RDKit          3D
Vulgaxanthin II
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.4543    2.4441   -1.8795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    1.5525   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419    1.5562   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.5536   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -0.3671    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727   -1.4284    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047   -0.7962    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.3000    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3413    0.9574    1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    0.4512    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.8490    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -1.0506   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6487   -2.3646   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -3.2426   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323   -2.6129   -2.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.0745   -0.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    1.2640   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694    2.1001   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6707    1.6249   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    3.4148   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    1.1803    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -2.3404    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8732   -2.4622    2.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8827   -3.1034    1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987    1.4558    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.0220   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -0.0704   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.9259   -0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955    0.1707    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5315   -2.0477   -0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    0.8650    1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4123    1.9528    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -1.5898    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911   -2.9349   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702   -0.3921   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    1.7311   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078    3.9645    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6385    2.1718    1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504    0.5759    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7404   -2.6562    1.2432 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  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
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  8 31  1  0
  9 32  1  0
 11 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 20 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
4-[[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydro-2,6-pyridinedicarboxylic acid, 9ci	HMDB
Vulgaxanthin-II	HMDB
(4Z)-4-[(2E)-2-[(1,3-Dicarboxypropyl)imino]ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₄H₁₆N₂O₈

Average Molecular Weight

340.2854

Monoisotopic Molecular Weight

340.090665498

IUPAC Name

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

Traditional Name

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

CAS Registry Number

1047-87-6

SMILES

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

InChI Identifier

InChI=1S/C14H16N2O8/c17-11(18)2-1-8(12(19)20)15-4-3-7-5-9(13(21)22)16-10(6-7)14(23)24/h3-5,8,10,16H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,15-4+

InChI Key

POYIZOSTYKKRNT-XWKOYBCNSA-N

Chemical Taxonomy

Description

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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Tetracarboxylic acid or derivatives
Alpha-amino acid
Tetrahydropyridine
Hydropyridine
Shiff base
Amino acid
Aldimine
Carboxylic acid
Secondary aliphatic amine
Enamine
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Organonitrogen compound
Imine
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029841)
Cytoplasm (HMDB: HMDB0029841)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029841)

Source

Endogenous

Endogenous (HMDB: HMDB0029841)

Plant

Plant (HMDB: HMDB0029841)

Exogenous

Food

Food (HMDB: HMDB0029841)

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	0.21 g/L	ALOGPS
logP	0.47	ALOGPS
logP	-3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.54	ChemAxon
pKa (Strongest Basic)	8.58	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	79.1 m³·mol⁻¹	ChemAxon
Polarizability	31.41 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]+	173.839	30932474
DeepCCS	[M-H]-	171.481	30932474
DeepCCS	[M-2H]-	205.679	30932474
DeepCCS	[M+Na]+	181.969	30932474
AllCCS	[M+H]+	174.5	32859911
AllCCS	[M+H-H2O]+	171.7	32859911
AllCCS	[M+NH4]+	177.0	32859911
AllCCS	[M+Na]+	177.8	32859911
AllCCS	[M-H]-	174.0	32859911
AllCCS	[M+Na-2H]-	174.0	32859911
AllCCS	[M+HCOO]-	174.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vulgaxanthin II	OC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	4879.4	Standard polar	33892256
Vulgaxanthin II	OC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	2043.9	Standard non polar	33892256
Vulgaxanthin II	OC(=O)CCC(\N=C\C=C1\CC(NC(=C1)C(O)=O)C(O)=O)C(O)=O	3409.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vulgaxanthin II,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O	3189.2	Semi standard non polar	33892256
Vulgaxanthin II,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O)N1	3138.9	Semi standard non polar	33892256
Vulgaxanthin II,1TMS,isomer #3	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)O)C(=O)O)C=C(C(=O)O)N1	3169.9	Semi standard non polar	33892256
Vulgaxanthin II,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3201.2	Semi standard non polar	33892256
Vulgaxanthin II,1TMS,isomer #5	C[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC1C(=O)O	3167.1	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(/N=C/C=C1\C=C(C(=O)O[Si](C)(C)C)NC(C(=O)O)C1)C(=O)O	3045.3	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1	3125.1	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1)C(=O)O	3072.7	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O[Si](C)(C)C	3091.9	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O)C1)C(=O)O	3099.1	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1	3081.3	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #6	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1	3046.0	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C	3112.2	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C)C1	3089.3	Semi standard non polar	33892256
Vulgaxanthin II,2TMS,isomer #9	C[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)O)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3110.7	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #1	C[Si](C)(C)OC(=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	2989.8	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)C1	3088.5	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #2	C[Si](C)(C)OC(=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	3011.4	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #3	C[Si](C)(C)OC(=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	3056.8	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #4	C[Si](C)(C)OC(=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	3035.9	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #5	C[Si](C)(C)OC(=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	3068.9	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #6	C[Si](C)(C)OC(=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	3065.9	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1	3016.7	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #8	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O[Si](C)(C)C)CC(C(=O)O)N1[Si](C)(C)C	3079.5	Semi standard non polar	33892256
Vulgaxanthin II,3TMS,isomer #9	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3066.1	Semi standard non polar	33892256
Vulgaxanthin II,4TMS,isomer #1	C[Si](C)(C)OC(=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	2985.9	Semi standard non polar	33892256
Vulgaxanthin II,4TMS,isomer #2	C[Si](C)(C)OC(=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	3014.2	Semi standard non polar	33892256
Vulgaxanthin II,4TMS,isomer #3	C[Si](C)(C)OC(=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	3014.9	Semi standard non polar	33892256
Vulgaxanthin II,4TMS,isomer #4	C[Si](C)(C)OC(=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	3039.2	Semi standard non polar	33892256
Vulgaxanthin II,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3039.8	Semi standard non polar	33892256
Vulgaxanthin II,5TMS,isomer #1	C[Si](C)(C)OC(=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	2983.1	Semi standard non polar	33892256
Vulgaxanthin II,5TMS,isomer #1	C[Si](C)(C)OC(=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	2736.5	Standard non polar	33892256
Vulgaxanthin II,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1)C(=O)O	3431.9	Semi standard non polar	33892256
Vulgaxanthin II,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O)N1	3374.0	Semi standard non polar	33892256
Vulgaxanthin II,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)O)C(=O)O)C=C(C(=O)O)N1	3409.7	Semi standard non polar	33892256
Vulgaxanthin II,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O)C1	3440.6	Semi standard non polar	33892256
Vulgaxanthin II,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1C(C(=O)O)=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC1C(=O)O	3441.3	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3521.0	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)/N=C/C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)C(C(=O)O)C1	3609.2	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	3529.0	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3570.5	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=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	3604.1	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1	3533.4	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3489.9	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3585.5	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)/N=C/C=C1\C=C(C(=O)O)NC(C(=O)O[Si](C)(C)C(C)(C)C)C1	3536.6	Semi standard non polar	33892256
Vulgaxanthin II,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1C/C(=C/C=N/C(CCC(=O)O)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3575.0	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3655.7	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)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	3774.0	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	3691.0	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3760.4	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=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	3709.3	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=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	3767.2	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=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	3794.2	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1	3682.0	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)CC(C(=O)O)N1[Si](C)(C)C(C)(C)C	3771.1	Semi standard non polar	33892256
Vulgaxanthin II,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)O)C(=O)O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3731.3	Semi standard non polar	33892256
Vulgaxanthin II,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=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	3817.9	Semi standard non polar	33892256
Vulgaxanthin II,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=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	3882.9	Semi standard non polar	33892256
Vulgaxanthin II,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=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	3914.4	Semi standard non polar	33892256
Vulgaxanthin II,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=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	3948.0	Semi standard non polar	33892256
Vulgaxanthin II,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C\C=N\C(CCC(=O)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	3898.5	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 - Vulgaxanthin II GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-1391000000-ec9714f563a80800fb96	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgaxanthin II GC-MS (4 TMS) - 70eV, Positive	splash10-03di-2106095000-8bc67241d5158b0270b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vulgaxanthin II 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 II 10V, Positive-QTOF	splash10-0097-0289000000-e317ebaad0c6349c6a57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 20V, Positive-QTOF	splash10-0f6w-0981000000-2e12d921233777ebe34e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 40V, Positive-QTOF	splash10-01pa-3980000000-e7b653c9a91e815df6c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 10V, Negative-QTOF	splash10-000j-0379000000-53b8410f1a5bde8ef3fa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 20V, Negative-QTOF	splash10-0002-0392000000-e60a7bcdf5e5400b8509	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 40V, Negative-QTOF	splash10-0udj-5930000000-417c4ffede37038b4da6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 10V, Positive-QTOF	splash10-0097-0059000000-4e57190414a3fbff1bff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 20V, Positive-QTOF	splash10-0f92-0591000000-fb0d9eb73ab9d5ee9a06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 40V, Positive-QTOF	splash10-0f6t-0920000000-5193d0962ea9e7b43b6a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 10V, Negative-QTOF	splash10-002k-0095000000-a4f81b509080249de152	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 20V, Negative-QTOF	splash10-0092-1291000000-ad739eda011775381f81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vulgaxanthin II 40V, Negative-QTOF	splash10-0fg5-3690000000-b92c381b7646cd09ece4	2021-09-22	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Vulgaxanthin II (HMDB0029841)

MOL for HMDB0029841 (Vulgaxanthin II)

3D MOL for HMDB0029841 (Vulgaxanthin II)

3D SDF for HMDB0029841 (Vulgaxanthin II)

3D-SDF for HMDB0029841 (Vulgaxanthin II)

PDB for HMDB0029841 (Vulgaxanthin II)

3D PDB for HMDB0029841 (Vulgaxanthin II)

SMILES for HMDB0029841 (Vulgaxanthin II)

INCHI for HMDB0029841 (Vulgaxanthin II)

Structure for HMDB0029841 (Vulgaxanthin II)

3D Structure for HMDB0029841 (Vulgaxanthin II)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra