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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:38:33 UTC

Update Date

2021-09-24 11:38:33 UTC

HMDB ID

HMDB0304683

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glutamic acid-betaxanthin

Description

(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid 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. Based on a literature review very few articles have been published on (2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid.

Structure

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

HMDB0304683
     RDKit          3D
Glutamic acid-betaxanthin
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.0659    0.2826    1.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    0.6265    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    1.7627    0.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.1491   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.1159   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -0.6282   -0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6298   -1.7513   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.5092    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.3387   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.0986    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.0517   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3617    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    2.6623   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    3.5410   -0.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    2.9438   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.4661    0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.8420    0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7391   -1.8496    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -3.0621    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.4399   -0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.1572    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.4037    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.2027    1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.7092    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    2.6398   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.5459   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -0.7332   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.7532   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -1.8321    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.1309   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -2.7011   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -2.2365    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.4167   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.8361   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    3.7459    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.9183    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -0.9409   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.0953    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -1.4354    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    2.5205    0.8771 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  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  6
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  1
 20 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
M  END


  Mrv1652304022019453D          

 24 24  0  0  0  0            999 V2000
    2.5189   -1.4152    0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -2.7683    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212    0.2893   -1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402   -1.0287   -0.9749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1791    2.4001   -0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    0.3867    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.0875   -0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -1.4855   -1.1421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2631    3.2140   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4655    1.2796    0.5498 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5754   -2.6694    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315   -2.4623   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    4.6868   -0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226    1.0968    2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -1.8660   -1.4486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505    2.6527    0.3525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -3.6849    3.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.4690    3.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -3.4244   -2.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841   -2.3034   -1.5798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399    5.2143   -0.9265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1169    5.3650    0.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375   -0.0894    2.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7228    2.1384    2.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  1  1  1  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 23  2  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304683

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC[C@H](N\C=C\C1=CC(=N[C@@H](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/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1

> <INCHI_KEY>
HWOAHVAPMFFSAN-PVXSWLFQSA-N

> <FORMULA>
C14H16N2O8

> <MOLECULAR_WEIGHT>
340.288

> <EXACT_MASS>
340.090665483

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07456454581197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
-2.784322054898211

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.210754825929575

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.078643724893395

> <JCHEM_PKA_STRONGEST_BASIC>
9.083041702596754

> <JCHEM_POLAR_SURFACE_AREA>
173.58999999999997

> <JCHEM_REFRACTIVITY>
78.0688

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304683
     RDKit          3D
Glutamic acid-betaxanthin
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.0659    0.2826    1.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    0.6265    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    1.7627    0.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.1491   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.1159   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -0.6282   -0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6298   -1.7513   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.5092    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.3387   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.0986    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.0517   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3617    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    2.6623   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    3.5410   -0.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    2.9438   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.4661    0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.8420    0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7391   -1.8496    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -3.0621    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.4399   -0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.1572    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.4037    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.2027    1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.7092    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    2.6398   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.5459   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -0.7332   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.7532   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -1.8321    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.1309   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -2.7011   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -2.2365    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.4167   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.8361   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    3.7459    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.9183    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -0.9409   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.0953    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -1.4354    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    2.5205    0.8771 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  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  6
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  1
 20 37  1  0
 21 38  1  0
 21 39  1  0
 24 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       2.519  -1.415   0.351  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.324  -2.768   0.998  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.121   0.289  -1.070  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.140  -1.029  -0.975  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.179   2.400  -0.674  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.402   0.387   0.072  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.265   1.087  -0.546  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.266  -1.486  -1.142  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.263   3.214  -0.181  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.466   1.280   0.550  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.575  -2.669   2.446  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.232  -2.462  -1.741  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.167   4.687  -0.325  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.723   1.097   2.032  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.909  -1.866  -1.449  0.00  0.00           N+0
HETATM   16  N   UNK     0      -3.251   2.653   0.353  0.00  0.00           N+0
HETATM   17  O   UNK     0       2.466  -3.685   3.162  0.00  0.00           O+0
HETATM   18  O   UNK     0       2.930  -1.469   3.018  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.784  -3.424  -2.390  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.584  -2.303  -1.580  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.040   5.214  -0.927  0.00  0.00           O+0
HETATM   22  O   UNK     0      -3.117   5.365   0.109  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.938  -0.089   2.390  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.723   2.138   2.921  0.00  0.00           O+0
CONECT    1    2    8                                                       
CONECT    2    1   11                                                       
CONECT    3    4    7                                                       
CONECT    4    3   15                                                       
CONECT    5    7    9                                                       
CONECT    6    7   10                                                       
CONECT    7    3    5    6                                                  
CONECT    8    1   12   15                                                  
CONECT    9    5   13   16                                                  
CONECT   10    6   14   16                                                  
CONECT   11    2   17   18                                                  
CONECT   12    8   19   20                                                  
CONECT   13    9   21   22                                                  
CONECT   14   10   23   24                                                  
CONECT   15    4    8                                                       
CONECT   16    9   10                                                       
CONECT   17   11                                                            
CONECT   18   11                                                            
CONECT   19   12                                                            
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0304683
HETATM    1  O1  UNL     1      -5.066   0.283   1.641  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.409   0.626   0.483  1.00  0.00           C  
HETATM    3  O2  UNL     1      -6.186   1.763   0.345  1.00  0.00           O  
HETATM    4  C2  UNL     1      -5.005  -0.149  -0.708  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.913  -1.116  -0.530  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.533  -0.628  -0.270  1.00  0.00           C  
HETATM    7  N1  UNL     1      -1.630  -1.751  -0.059  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.279  -1.509   0.184  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.286  -0.339  -0.151  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.701  -0.099   0.108  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.235   1.052  -0.219  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.633   1.362   0.007  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.157   2.662  -0.379  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.452   3.541  -0.906  1.00  0.00           O  
HETATM   15  O4  UNL     1       5.495   2.944  -0.155  1.00  0.00           O  
HETATM   16  N2  UNL     1       4.353   0.466   0.546  1.00  0.00           N  
HETATM   17  C11 UNL     1       3.934  -0.842   0.963  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.739  -1.850   0.230  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.557  -3.062   0.432  1.00  0.00           O  
HETATM   20  O6  UNL     1       5.691  -1.440  -0.677  1.00  0.00           O  
HETATM   21  C13 UNL     1       2.497  -1.157   0.737  1.00  0.00           C  
HETATM   22  C14 UNL     1      -2.355   0.404   0.737  1.00  0.00           C  
HETATM   23  O7  UNL     1      -1.752   0.203   1.826  1.00  0.00           O  
HETATM   24  O8  UNL     1      -2.844   1.709   0.546  1.00  0.00           O  
HETATM   25  H1  UNL     1      -5.824   2.640  -0.014  1.00  0.00           H  
HETATM   26  H2  UNL     1      -4.764   0.546  -1.573  1.00  0.00           H  
HETATM   27  H3  UNL     1      -5.894  -0.733  -1.112  1.00  0.00           H  
HETATM   28  H4  UNL     1      -3.835  -1.753  -1.472  1.00  0.00           H  
HETATM   29  H5  UNL     1      -4.213  -1.832   0.286  1.00  0.00           H  
HETATM   30  H6  UNL     1      -2.221  -0.131  -1.273  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.008  -2.701  -0.094  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.388  -2.237   0.650  1.00  0.00           H  
HETATM   33  H9  UNL     1      -0.338   0.417  -0.620  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.627   1.836  -0.687  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.712   3.746   0.426  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.152  -0.918   2.062  1.00  0.00           H  
HETATM   37  H13 UNL     1       5.452  -0.941  -1.525  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.369  -2.095   0.124  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.005  -1.435   1.715  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.364   2.521   0.877  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   31
CONECT    8    9    9   32
CONECT    9   10   33
CONECT   10   11   11   21
CONECT   11   12   34
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17
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

HMDB0304683
     RDKit          3D
Glutamic acid-betaxanthin
 40 40  0  0  0  0  0  0  0  0999 V2000
   -5.0659    0.2826    1.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    0.6265    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    1.7627    0.3447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -0.1491   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -1.1159   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -0.6282   -0.2699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6298   -1.7513   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -1.5092    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -0.3387   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.0986    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349    1.0517   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3617    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566    2.6623   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518    3.5410   -0.9057 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    2.9438   -0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3533    0.4661    0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -0.8420    0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7391   -1.8496    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -3.0621    0.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -1.4399   -0.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -1.1572    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    0.4037    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522    0.2027    1.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    1.7092    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    2.6398   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644    0.5459   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8940   -0.7332   -1.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353   -1.7532   -1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -1.8321    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -0.1309   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0082   -2.7011   -0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -2.2365    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    0.4167   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    1.8361   -0.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    3.7459    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.9183    2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4518   -0.9409   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.0953    0.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -1.4354    1.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    2.5205    0.8771 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  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  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  6
  7 31  1  0
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 17 36  1  1
 20 37  1  0
 21 38  1  0
 21 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-4-[(e)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₁₄H₁₆N₂O₈

Average Molecular Weight

340.288

Monoisotopic Molecular Weight

340.090665483

IUPAC Name

(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Traditional Name

(2S)-4-[(E)-2-{[(1S)-1,3-dicarboxypropyl]amino}ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC[C@H](N\C=C\C1=CC(=N[C@@H](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/h3-5,8,10,15H,1-2,6H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/b4-3+/t8-,10-/m0/s1

InChI Key

HWOAHVAPMFFSAN-PVXSWLFQSA-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
L-alpha-amino acid
Dihydropyridinecarboxylic acid derivative
Amino fatty acid
Dihydropyridine
Hydropyridine
Fatty acyl
Amino acid
Ketimine
Allylamine
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Organoheterocyclic compound
Secondary amine
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Carbonyl group
Imine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Organic oxide
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)

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	0.07	ALOGPS
logP	-2.8	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	1.08	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.59 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.07 m³·mol⁻¹	ChemAxon
Polarizability	32.07 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]+	174.283	32859911
AllCCS	[M+H-H2O]+	171.5	32859911
AllCCS	[M+Na]+	177.587	32859911
AllCCS	[M+NH4]+	176.851	32859911
AllCCS	[M-H]-	174.032	32859911
AllCCS	[M+Na-2H]-	174.006	32859911
AllCCS	[M+HCOO]-	174.106	32859911
DeepCCS	[M+H]+	176.354	30932474
DeepCCS	[M-H]-	173.996	30932474
DeepCCS	[M-2H]-	207.999	30932474
DeepCCS	[M+Na]+	183.261	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glutamic acid-betaxanthin,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(/C=C/C1=CC(C(=O)O[Si](C)(C)C)=N[C@H](C(=O)O[Si](C)(C)C)C1)[Si](C)(C)C	3068.1	Semi standard non polar	33892256
Glutamic acid-betaxanthin,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(/C=C/C1=CC(C(=O)O[Si](C)(C)C)=N[C@H](C(=O)O[Si](C)(C)C)C1)[Si](C)(C)C	2734.6	Standard non polar	33892256
Glutamic acid-betaxanthin,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(/C=C/C1=CC(C(=O)O[Si](C)(C)C)=N[C@H](C(=O)O[Si](C)(C)C)C1)[Si](C)(C)C	3887.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Glutamic acid-betaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-2391000000-1f93f91e64abd023da71	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 - Glutamic acid-betaxanthin 10V, Positive-QTOF	splash10-0097-0269000000-61b84d0dd0db14cf7db8	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 20V, Positive-QTOF	splash10-0002-0391000000-d95eeec4b0b6d4f7ad0e	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 40V, Positive-QTOF	splash10-0002-3980000000-5d8cfce1f11dc56a5449	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 10V, Negative-QTOF	splash10-000j-0179000000-697fd6aa08761a656056	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 20V, Negative-QTOF	splash10-0002-0192000000-cbab83986b068674cdda	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 40V, Negative-QTOF	splash10-0pba-3790000000-087afad6a24e619a76eb	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 10V, Positive-QTOF	splash10-00fv-0069000000-da2800db2a631fa2f5eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 20V, Positive-QTOF	splash10-0f92-0491000000-51fac1033cb8c28e2b66	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 40V, Positive-QTOF	splash10-0udj-0920000000-e2569d3c9899b59176b4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 10V, Negative-QTOF	splash10-000j-0098000000-aa115ef0eac2640c60e9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 20V, Negative-QTOF	splash10-002b-1191000000-bdf2263fa1a36f1ea617	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glutamic acid-betaxanthin 40V, Negative-QTOF	splash10-0f95-4790000000-36ccaa642aaa437e4d5a	2021-10-21	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

FDB097286

KNApSAcK ID

Not Available

Chemspider ID

4444630

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 Glutamic acid-betaxanthin (HMDB0304683)

MOL for HMDB0304683 (Glutamic acid-betaxanthin)

3D MOL for HMDB0304683 (Glutamic acid-betaxanthin)

3D SDF for HMDB0304683 (Glutamic acid-betaxanthin)

3D-SDF for HMDB0304683 (Glutamic acid-betaxanthin)

PDB for HMDB0304683 (Glutamic acid-betaxanthin)

3D PDB for HMDB0304683 (Glutamic acid-betaxanthin)

SMILES for HMDB0304683 (Glutamic acid-betaxanthin)

INCHI for HMDB0304683 (Glutamic acid-betaxanthin)

Structure for HMDB0304683 (Glutamic acid-betaxanthin)

3D Structure for HMDB0304683 (Glutamic acid-betaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra