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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:08:05 UTC

Update Date

2021-09-24 12:08:05 UTC

HMDB ID

HMDB0304749

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Valine-betaxanthin

Description

(2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as valine and derivatives. Valine and derivatives are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on (2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid.

Structure

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

HMDB0304749
     RDKit          3D
Valine-betaxanthin
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.2849    1.3322    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.0337    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    0.0121    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.2482   -0.6467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076    0.7533   -1.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    0.8295   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.2258   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -0.0919   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.1390    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -1.1726    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -2.1945    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338   -2.1869    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -3.1995    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.1183   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    1.1853   -0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9356    2.1009   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311    1.6584   -1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    3.4123   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    1.0951   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.6101   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.8774   -1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.6401   -0.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    1.4182   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.1550    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    1.3559    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.7604    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.9212    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.8976    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.2115    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.0415   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    1.7047   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.1029    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -1.9241    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -4.1820    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -0.3041   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.6475    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    4.1740   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.9861   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.0449   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -3.0837   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
  6 31  1  0
  7 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  1
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END


  Mrv1652304022019553D          

 22 22  0  0  0  0            999 V2000
   -4.7588   -0.3922    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    0.7380    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -0.2386    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.6339    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4585    0.7201   -1.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007    0.4389    1.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3611   -0.1079    0.6248 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699    0.2946   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.4117   -1.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    0.8628    0.6796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6338   -1.3861    0.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9676    1.8506   -2.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -0.2609    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -2.3034   -0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -1.1373    1.8312 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3663    1.7376   -0.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.5630   -3.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224    2.5789   -3.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -0.3363   -0.7157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4776   -1.2428    1.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3129   -2.4174   -1.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -3.0702   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  6  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304749

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4-/t10-,11-/m0/s1

> <INCHI_KEY>
OFCWWHRZBKKYLH-NUYXRTHPSA-N

> <FORMULA>
C14H18N2O6

> <MOLECULAR_WEIGHT>
310.306

> <EXACT_MASS>
310.116486308

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.670384491725642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
-2.602968701724696

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.321104177563505

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7643172079679212

> <JCHEM_PKA_STRONGEST_BASIC>
8.695190398050958

> <JCHEM_POLAR_SURFACE_AREA>
136.29

> <JCHEM_REFRACTIVITY>
77.3079

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304749
     RDKit          3D
Valine-betaxanthin
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.2849    1.3322    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.0337    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    0.0121    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.2482   -0.6467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076    0.7533   -1.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    0.8295   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.2258   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -0.0919   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.1390    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -1.1726    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -2.1945    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338   -2.1869    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -3.1995    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.1183   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    1.1853   -0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9356    2.1009   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311    1.6584   -1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    3.4123   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    1.0951   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.6101   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.8774   -1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.6401   -0.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    1.4182   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.1550    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    1.3559    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.7604    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.9212    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.8976    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.2115    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.0415   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    1.7047   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.1029    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -1.9241    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -4.1820    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -0.3041   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.6475    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    4.1740   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.9861   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.0449   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -3.0837   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
  6 31  1  0
  7 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  1
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  C   UNK     0      -4.759  -0.392   0.084  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.569   0.738   1.885  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.147  -0.239   0.183  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.459  -0.634   1.519  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.458   0.720  -1.387  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001   0.439   1.065  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.361  -0.108   0.625  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.070   0.295  -0.053  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.553   1.412  -1.611  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.379   0.863   0.680  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.634  -1.386   0.957  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.968   1.851  -2.923  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.279  -0.261   0.379  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.433  -2.303  -0.155  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.564  -1.137   1.831  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.366   1.738  -0.500  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.254   1.563  -3.914  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.122   2.579  -3.148  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.862  -0.336  -0.716  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.478  -1.243   1.324  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.313  -2.417  -1.037  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.293  -3.070  -0.281  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    4    8                                                       
CONECT    4    3   15                                                       
CONECT    5    8    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2   11                                                  
CONECT    8    3    5    6                                                  
CONECT    9    5   12   16                                                  
CONECT   10    6   13   16                                                  
CONECT   11    7   14   15                                                  
CONECT   12    9   17   18                                                  
CONECT   13   10   19   20                                                  
CONECT   14   11   21   22                                                  
CONECT   15    4   11                                                       
CONECT   16    9   10                                                       
CONECT   17   12                                                            
CONECT   18   12                                                            
CONECT   19   13                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   14                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0304749
HETATM    1  C1  UNL     1       4.285   1.332   0.769  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.571  -0.034   0.749  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.580   0.012   1.836  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.107  -0.248  -0.647  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.208   0.753  -1.089  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.955   0.830  -0.982  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.249  -0.226  -0.319  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.088  -0.092  -0.233  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.873  -1.139   0.434  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.194  -1.173   0.386  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.985  -2.194   1.035  1.00  0.00           C  
HETATM   12  O1  UNL     1      -5.234  -2.187   0.963  1.00  0.00           O  
HETATM   13  O2  UNL     1      -3.357  -3.199   1.747  1.00  0.00           O  
HETATM   14  N2  UNL     1      -3.813  -0.118  -0.355  1.00  0.00           N  
HETATM   15  C11 UNL     1      -3.196   1.185  -0.358  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.936   2.101  -1.277  1.00  0.00           C  
HETATM   17  O3  UNL     1      -4.931   1.658  -1.890  1.00  0.00           O  
HETATM   18  O4  UNL     1      -3.560   3.412  -1.472  1.00  0.00           O  
HETATM   19  C13 UNL     1      -1.769   1.095  -0.800  1.00  0.00           C  
HETATM   20  C14 UNL     1       2.900  -1.610  -1.097  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.074  -1.877  -1.977  1.00  0.00           O  
HETATM   22  O6  UNL     1       3.621  -2.640  -0.553  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.803   1.418  -0.197  1.00  0.00           H  
HETATM   24  H2  UNL     1       3.533   2.155   0.896  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.051   1.356   1.572  1.00  0.00           H  
HETATM   26  H4  UNL     1       4.375  -0.760   1.039  1.00  0.00           H  
HETATM   27  H5  UNL     1       2.036  -0.921   2.047  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.889   0.898   1.783  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.168   0.211   2.784  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.072   0.042  -1.256  1.00  0.00           H  
HETATM   31  H9  UNL     1       0.477   1.705  -1.407  1.00  0.00           H  
HETATM   32  H10 UNL     1       0.634  -1.103   0.117  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.389  -1.924   0.991  1.00  0.00           H  
HETATM   34  H12 UNL     1      -3.530  -4.182   1.520  1.00  0.00           H  
HETATM   35  H13 UNL     1      -4.706  -0.304  -0.884  1.00  0.00           H  
HETATM   36  H14 UNL     1      -3.287   1.647   0.665  1.00  0.00           H  
HETATM   37  H15 UNL     1      -4.092   4.174  -1.070  1.00  0.00           H  
HETATM   38  H16 UNL     1      -1.761   0.986  -1.913  1.00  0.00           H  
HETATM   39  H17 UNL     1      -1.278   2.045  -0.483  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.392  -3.084  -1.074  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   20   30
CONECT    5    6    6
CONECT    6    7   31
CONECT    7    8    8   32
CONECT    8    9   19
CONECT    9   10   10   33
CONECT   10   11   14
CONECT   11   12   12   13
CONECT   13   34
CONECT   14   15   35
CONECT   15   16   19   36
CONECT   16   17   17   18
CONECT   18   37
CONECT   19   38   39
CONECT   20   21   21   22
CONECT   22   40
END

HMDB0304749
     RDKit          3D
Valine-betaxanthin
 40 40  0  0  0  0  0  0  0  0999 V2000
    4.2849    1.3322    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709   -0.0337    0.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    0.0121    1.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.2482   -0.6467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2076    0.7533   -1.0887 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9547    0.8295   -0.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2485   -0.2258   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -0.0919   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727   -1.1390    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -1.1726    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9851   -2.1945    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2338   -2.1869    0.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572   -3.1995    1.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.1183   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    1.1853   -0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9356    2.1009   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9311    1.6584   -1.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    3.4123   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    1.0951   -0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -1.6101   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.8774   -1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207   -2.6401   -0.5528 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    1.4182   -0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326    2.1550    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0510    1.3559    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -0.7604    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.9212    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.8976    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    0.2115    2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723    0.0415   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    1.7047   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6337   -1.1029    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -1.9241    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -4.1820    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7064   -0.3041   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868    1.6475    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0924    4.1740   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608    0.9861   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.0449   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3924   -3.0837   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  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
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
  4 20  1  0
 20 21  2  0
 20 22  1  0
 19  8  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  6
  6 31  1  0
  7 32  1  0
  9 33  1  0
 13 34  1  0
 14 35  1  0
 15 36  1  1
 18 37  1  0
 19 38  1  0
 19 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₄H₁₈N₂O₆

Average Molecular Weight

310.306

Monoisotopic Molecular Weight

310.116486308

IUPAC Name

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

Traditional Name

(2S,4E)-4-[(2Z)-2-{[(1S)-1-carboxy-2-methylpropyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H18N2O6/c1-7(2)11(14(21)22)15-4-3-8-5-9(12(17)18)16-10(6-8)13(19)20/h3-5,7,10-11,16H,6H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-3-,15-4-/t10-,11-/m0/s1

InChI Key

OFCWWHRZBKKYLH-NUYXRTHPSA-N

Chemical Taxonomy

Description

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

Valine and derivatives

Alternative Parents

Substituents

Valine or derivatives
Alpha-amino acid
L-alpha-amino acid
Tricarboxylic acid or derivatives
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

Not Available

Swiss chard (FooDB: FOOD00237)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Fruit

Tropical fruit

Prickly pear (FooDB: FOOD00440)

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
logP	1.2	ALOGPS
logP	-2.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	8.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	136.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	77.31 m³·mol⁻¹	ChemAxon
Polarizability	30.67 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
AllCCS	[M+H]+	171.388	32859911
AllCCS	[M+H-H2O]+	168.349	32859911
AllCCS	[M+Na]+	175.005	32859911
AllCCS	[M+NH4]+	174.199	32859911
AllCCS	[M-H]-	170.559	32859911
AllCCS	[M+Na-2H]-	170.768	32859911
AllCCS	[M+HCOO]-	171.12	32859911
DeepCCS	[M+H]+	173.132	30932474
DeepCCS	[M-H]-	170.775	30932474
DeepCCS	[M-2H]-	204.893	30932474
DeepCCS	[M+Na]+	180.898	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Valine-betaxanthin,4TMS,isomer #1	CC(C)[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2595.0	Semi standard non polar	33892256
Valine-betaxanthin,4TMS,isomer #1	CC(C)[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2427.1	Standard non polar	33892256
Valine-betaxanthin,4TMS,isomer #1	CC(C)[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	3147.9	Standard polar	33892256
Valine-betaxanthin,4TBDMS,isomer #1	CC(C)[C@H](/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@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3421.6	Semi standard non polar	33892256
Valine-betaxanthin,4TBDMS,isomer #1	CC(C)[C@H](/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@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	2996.0	Standard non polar	33892256
Valine-betaxanthin,4TBDMS,isomer #1	CC(C)[C@H](/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@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3368.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Valine-betaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-4590000000-5aa04db3a04e49aab2df	2017-07-27	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 - Valine-betaxanthin 10V, Positive-QTOF	splash10-02t9-0295000000-3ed48fe418bdd51bc07a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 20V, Positive-QTOF	splash10-014l-2960000000-188eff1b12904ead6288	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 40V, Positive-QTOF	splash10-0g5i-4920000000-a55a74753fb729b12eeb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 10V, Negative-QTOF	splash10-0aor-0298000000-f1c32bf8fe8c59fa3038	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 20V, Negative-QTOF	splash10-066r-0492000000-a667afca33b5efb1cc65	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 40V, Negative-QTOF	splash10-00xr-9710000000-6493acf44de2a44f8c71	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 10V, Positive-QTOF	splash10-03di-0096000000-25f729bc6d87528aab01	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 20V, Positive-QTOF	splash10-01b9-0690000000-56fa4d579bd773ef35c3	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 40V, Positive-QTOF	splash10-0fr2-0930000000-5dac01f6b2fba45d0fa1	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 10V, Negative-QTOF	splash10-0aor-0098000000-2180912bb0b34a51b33c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 20V, Negative-QTOF	splash10-014r-0691000000-79a80c0b4567d3ae515c	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Valine-betaxanthin 40V, Negative-QTOF	splash10-00kr-1950000000-6dc63c15a47307d815a7	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB097389

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

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

Not Available

Showing metabocard for Valine-betaxanthin (HMDB0304749)

MOL for HMDB0304749 (Valine-betaxanthin)

3D MOL for HMDB0304749 (Valine-betaxanthin)

3D SDF for HMDB0304749 (Valine-betaxanthin)

3D-SDF for HMDB0304749 (Valine-betaxanthin)

PDB for HMDB0304749 (Valine-betaxanthin)

3D PDB for HMDB0304749 (Valine-betaxanthin)

SMILES for HMDB0304749 (Valine-betaxanthin)

INCHI for HMDB0304749 (Valine-betaxanthin)

Structure for HMDB0304749 (Valine-betaxanthin)

3D Structure for HMDB0304749 (Valine-betaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra