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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 11:38:59 UTC

Update Date

2021-09-24 11:39:01 UTC

HMDB ID

HMDB0304684

Secondary Accession Numbers

None

Metabolite Identification

Common Name

glutamine-betaxanthin

Description

(2S)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. Based on a literature review very few articles have been published on (2S)-4-[(2Z)-2-{[(1S)-1-carboxy-3-(C-hydroxycarbonimidoyl)propyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid.

Structure

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

HMDB0304684
     RDKit          3D
glutamine-betaxanthin
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.3085    0.2707    2.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    0.5100    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.6887    0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -0.6052    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0518   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -1.1395   -1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346   -1.8844   -0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -1.4900   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -0.2382   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.1546   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.3956   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    1.9869   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    3.2486   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    3.7743   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    3.8429   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.3663    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -0.0652    0.7394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2038   -0.4816    2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    0.3661    2.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -1.8208    2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.6766    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -2.0975   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -3.3009   -1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -1.6863   -2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.6105    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.9949    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -1.2373    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.1866    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4023   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.7580   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.6313   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -2.0940    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.4173   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    1.8796   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    3.3356   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.9407    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793   -0.4574   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -2.4525    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.9319    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -1.6566   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.5369   -3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 21 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  6
 20 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
M  END

Vulgaxanthin I
  Mrv1652304022019452D          

 24 24  0  0  1  0            999 V2000
   14.2457  -14.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289  -12.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8199  -12.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031  -14.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0893   -9.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759  -10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6659   -6.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760  -13.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9626   -9.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0893   -6.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9591  -12.9034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3896  -12.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760  -11.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9591  -12.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3896  -12.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2457  -13.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031  -13.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760  -10.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6727   -9.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9626  -10.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -9.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6727   -8.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3793   -7.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 17  1  0  0  0  0
  5 21  2  0  0  0  0
  6 21  1  0  0  0  0
  7 24  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  6  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  1  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304684

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1

> <INCHI_KEY>
PDBJJFJKNSKTSW-IRFVBRLPSA-N

> <FORMULA>
C14H17N3O7

> <MOLECULAR_WEIGHT>
339.304

> <EXACT_MASS>
339.106649899

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.925643850186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-4.594293263837713

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4075243467859337

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.642596644493275

> <JCHEM_PKA_STRONGEST_BASIC>
8.591549449075018

> <JCHEM_POLAR_SURFACE_AREA>
179.38000000000002

> <JCHEM_REFRACTIVITY>
80.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304684
     RDKit          3D
glutamine-betaxanthin
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.3085    0.2707    2.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    0.5100    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.6887    0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -0.6052    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0518   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -1.1395   -1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346   -1.8844   -0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -1.4900   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -0.2382   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.1546   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.3956   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    1.9869   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    3.2486   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    3.7743   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    3.8429   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.3663    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -0.0652    0.7394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2038   -0.4816    2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    0.3661    2.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -1.8208    2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.6766    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -2.0975   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -3.3009   -1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -1.6863   -2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.6105    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.9949    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -1.2373    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.1866    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4023   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.7580   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.6313   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -2.0940    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.4173   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    1.8796   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    3.3356   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.9407    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793   -0.4574   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -2.4525    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.9319    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -1.6566   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.5369   -3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 21 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  6
 20 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 02-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Vulgaxanthin I                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-APR-20         0                                  
HETATM    1  O   UNK     0      26.592 -26.398   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      25.254 -24.086   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      33.264 -24.086   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.926 -26.398   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      31.900 -17.139   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.568 -19.444   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      29.243 -12.567   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      29.262 -24.861   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      27.930 -17.920   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      31.900 -12.567   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      27.924 -24.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.594 -24.086   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.262 -21.781   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.924 -22.543   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.594 -22.543   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.592 -24.861   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.926 -24.861   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.262 -20.238   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.256 -17.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      27.930 -19.463   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.575 -17.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.256 -15.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.575 -14.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.575 -13.329   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   17                                                            
CONECT    5   21                                                            
CONECT    6   21                                                            
CONECT    7   24                                                            
CONECT    8   11   12                                                       
CONECT    9   19   20                                                       
CONECT   10   24                                                            
CONECT   11    8   14   16                                                  
CONECT   12    8   15   17                                                  
CONECT   13   14   15   18                                                  
CONECT   14   11   13                                                       
CONECT   15   12   13                                                       
CONECT   16    1    2   11                                                  
CONECT   17    3    4   12                                                  
CONECT   18   13   20                                                       
CONECT   19    9   21   22                                                  
CONECT   20    9   18                                                       
CONECT   21    5    6   19                                                  
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24    7   10   23                                                  
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0304684
HETATM    1  N1  UNL     1       5.309   0.271   2.376  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.462   0.510   1.272  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.275   1.689   0.872  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.782  -0.605   0.570  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.961  -0.052  -0.545  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.229  -1.140  -1.318  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.335  -1.884  -0.482  1.00  0.00           N  
HETATM    8  C5  UNL     1       0.150  -1.490  -0.217  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.312  -0.238  -0.783  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.564   0.155  -0.487  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.087   1.396  -1.021  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.145   1.987  -0.496  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.672   3.249  -1.042  1.00  0.00           C  
HETATM   14  O2  UNL     1      -3.108   3.774  -2.023  1.00  0.00           O  
HETATM   15  O3  UNL     1      -4.784   3.843  -0.467  1.00  0.00           O  
HETATM   16  N3  UNL     1      -3.766   1.366   0.614  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.728  -0.065   0.739  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.204  -0.482   2.082  1.00  0.00           C  
HETATM   19  O4  UNL     1      -4.571   0.366   2.931  1.00  0.00           O  
HETATM   20  O5  UNL     1      -4.252  -1.821   2.425  1.00  0.00           O  
HETATM   21  C13 UNL     1      -2.418  -0.677   0.385  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.261  -2.097  -1.832  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.222  -3.301  -1.504  1.00  0.00           O  
HETATM   24  O7  UNL     1       4.277  -1.686  -2.674  1.00  0.00           O  
HETATM   25  H1  UNL     1       5.842  -0.610   2.449  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.386   0.995   3.112  1.00  0.00           H  
HETATM   27  H3  UNL     1       4.581  -1.237   0.128  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.157  -1.187   1.292  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.680   0.402  -1.288  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.290   0.758  -0.248  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.756  -0.631  -2.183  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.519  -2.094   0.436  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.252   0.417  -1.424  1.00  0.00           H  
HETATM   34  H10 UNL     1      -1.614   1.880  -1.880  1.00  0.00           H  
HETATM   35  H11 UNL     1      -5.673   3.336  -0.555  1.00  0.00           H  
HETATM   36  H12 UNL     1      -4.246   1.941   1.332  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.479  -0.457  -0.008  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.636  -2.452   1.929  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.917  -0.932   1.346  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.542  -1.657  -0.167  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.032  -1.537  -3.646  1.00  0.00           H  
CONECT    1    2   25   26
CONECT    2    3    3    4
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   22   31
CONECT    7    8    8
CONECT    8    9   32
CONECT    9   10   10   33
CONECT   10   11   21
CONECT   11   12   12   34
CONECT   12   13   16
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   36
CONECT   17   18   21   37
CONECT   18   19   19   20
CONECT   20   38
CONECT   21   39   40
CONECT   22   23   23   24
CONECT   24   41
END

HMDB0304684
     RDKit          3D
glutamine-betaxanthin
 41 41  0  0  0  0  0  0  0  0999 V2000
    5.3085    0.2707    2.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    0.5100    1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    1.6887    0.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -0.6052    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.0518   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -1.1395   -1.3179 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346   -1.8844   -0.4824 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -1.4900   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122   -0.2382   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644    0.1546   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0867    1.3956   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    1.9869   -0.4962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    3.2486   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077    3.7743   -2.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844    3.8429   -0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    1.3663    0.6141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -0.0652    0.7394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2038   -0.4816    2.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    0.3661    2.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522   -1.8208    2.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.6766    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -2.0975   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219   -3.3009   -1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2769   -1.6863   -2.6735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8418   -0.6105    2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3864    0.9949    3.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5811   -1.2373    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -1.1866    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801    0.4023   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    0.7580   -0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.6313   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -2.0940    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518    0.4173   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140    1.8796   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6733    3.3356   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464    1.9407    1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793   -0.4574   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -2.4525    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.9319    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -1.6566   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0325   -1.5369   -3.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 21 10  1  0
  1 25  1  0
  1 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  6
  8 32  1  0
  9 33  1  0
 11 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  6
 20 38  1  0
 21 39  1  0
 21 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

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

Chemical Formula

C₁₄H₁₇N₃O₇

Average Molecular Weight

339.304

Monoisotopic Molecular Weight

339.106649899

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3-,16-4-/t8-,10-/m0/s1

InChI Key

PDBJJFJKNSKTSW-IRFVBRLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:10025 )
Betaxanthins (C08568 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304684)

Food

Vegetable

Leaf vegetable

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	-0.32	ALOGPS
logP	-4.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	1.64	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	80.92 m³·mol⁻¹	ChemAxon
Polarizability	31.93 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]+	174.571	32859911
AllCCS	[M+H-H2O]+	171.796	32859911
AllCCS	[M+Na]+	177.866	32859911
AllCCS	[M+NH4]+	177.132	32859911
AllCCS	[M-H]-	174.878	32859911
AllCCS	[M+Na-2H]-	174.87	32859911
AllCCS	[M+HCOO]-	174.992	32859911
DeepCCS	[M+H]+	177.617	30932474
DeepCCS	[M-H]-	175.259	30932474
DeepCCS	[M-2H]-	209.19	30932474
DeepCCS	[M+Na]+	184.379	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
glutamine-betaxanthin,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C)N[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	3049.7	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C)N[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2968.7	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #1	C[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C)N[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	4534.1	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	3197.9	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	2940.8	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #10	C[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C	4394.6	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C1	3189.8	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C1	2912.7	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O)C1	4327.5	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3043.0	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2732.6	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4583.9	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1	3169.1	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1	2984.2	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1	4542.0	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #4	C[Si](C)(C)NC(=O)CC[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)C1)C(=O)O[Si](C)(C)C	3062.4	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #4	C[Si](C)(C)NC(=O)CC[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)C1)C(=O)O[Si](C)(C)C	2879.7	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #4	C[Si](C)(C)NC(=O)CC[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)C1)C(=O)O[Si](C)(C)C	4185.6	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1	3175.0	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1	2977.8	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1	4704.5	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #6	C[Si](C)(C)NC(=O)CC[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	3072.9	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #6	C[Si](C)(C)NC(=O)CC[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	2888.2	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #6	C[Si](C)(C)NC(=O)CC[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	4255.3	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C	3197.6	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C	2962.9	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #7	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C	4407.4	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C)C1	3171.0	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C)C1	2992.5	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #8	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C)C1	4630.5	Standard polar	33892256
glutamine-betaxanthin,4TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	3100.0	Semi standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	2831.7	Standard non polar	33892256
glutamine-betaxanthin,4TMS,isomer #9	C[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1)C(=O)O[Si](C)(C)C	4180.7	Standard polar	33892256
glutamine-betaxanthin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	3125.9	Semi standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	2993.8	Standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1	4270.5	Standard polar	33892256
glutamine-betaxanthin,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[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	3050.9	Semi standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[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	2869.7	Standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #2	C[Si](C)(C)NC(=O)CC[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	3815.3	Standard polar	33892256
glutamine-betaxanthin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3164.6	Semi standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	2942.1	Standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #3	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O)N1[Si](C)(C)C	3963.1	Standard polar	33892256
glutamine-betaxanthin,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3172.3	Semi standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2960.7	Standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	4049.4	Standard polar	33892256
glutamine-betaxanthin,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1	3171.7	Semi standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1	2913.5	Standard non polar	33892256
glutamine-betaxanthin,5TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C)[C@H](C(=O)O[Si](C)(C)C)C1	3959.2	Standard polar	33892256
glutamine-betaxanthin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3141.4	Semi standard non polar	33892256
glutamine-betaxanthin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	2943.3	Standard non polar	33892256
glutamine-betaxanthin,6TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C)N1[Si](C)(C)C	3607.3	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3908.8	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3575.6	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O[Si](C)(C)C(C)(C)C)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	4465.1	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4058.8	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	3491.1	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@@H]1C/C(=C\C=N/[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C(C(=O)O)N1[Si](C)(C)C(C)(C)C	4377.6	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C1	4065.6	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C1	3475.8	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O)C1	4309.1	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3908.7	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3292.7	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	4568.5	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1	3999.5	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1	3584.8	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C[C@@H](C(=O)O)N1	4477.7	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[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)C1)C(=O)O[Si](C)(C)C(C)(C)C	3943.9	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[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)C1)C(=O)O[Si](C)(C)C(C)(C)C	3397.1	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CC[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)C1)C(=O)O[Si](C)(C)C(C)(C)C	4225.6	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	3991.7	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	3577.9	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N1	4604.9	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3936.1	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC[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	3395.1	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CC[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	4286.4	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4022.4	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	3464.8	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C1=C/C(=C/C=N\[C@@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C[C@@H](C(=O)O)N1[Si](C)(C)C(C)(C)C	4383.5	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4023.1	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	3671.5	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)/N=C\C=C1\C=C(C(=O)O)N[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1	4539.9	Standard polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3968.4	Semi standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	3398.3	Standard non polar	33892256
glutamine-betaxanthin,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CC[C@H](/N=C\C=C1\C=C(C(=O)O)N([Si](C)(C)C(C)(C)C)[C@H](C(=O)O[Si](C)(C)C(C)(C)C)C1)C(=O)O[Si](C)(C)C(C)(C)C	4227.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - glutamine-betaxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-3492000000-8a98629dca4958189a9f	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 - glutamine-betaxanthin 10V, Positive-QTOF	splash10-006x-0269000000-b8eed60da1578a9bfa11	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 20V, Positive-QTOF	splash10-002f-0983000000-ffceec513cff636b3b1a	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 40V, Positive-QTOF	splash10-0002-4970000000-0e84323f956f36b98ecd	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 10V, Negative-QTOF	splash10-000i-0269000000-225fc7be71b9979c5a9c	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 20V, Negative-QTOF	splash10-0006-2292000000-d763b8fcf0a60c1469ae	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 40V, Negative-QTOF	splash10-0006-9310000000-2ca3b2c487a16eebf15d	2017-06-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 10V, Positive-QTOF	splash10-006x-0039000000-c03decb8c5b28ff90200	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 20V, Positive-QTOF	splash10-004m-0291000000-20d54a510f00d18233f3	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 40V, Positive-QTOF	splash10-0udj-0930000000-d60a01afed97bc81fd55	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 10V, Negative-QTOF	splash10-0079-0059000000-88883c72fbdd05a3a77f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 20V, Negative-QTOF	splash10-002f-1190000000-148bf2ad66e247b74246	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - glutamine-betaxanthin 40V, Negative-QTOF	splash10-0007-6790000000-cdc22f74af1b19d57b66	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

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

10025

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 glutamine-betaxanthin (HMDB0304684)

MOL for HMDB0304684 (glutamine-betaxanthin)

3D MOL for HMDB0304684 (glutamine-betaxanthin)

3D SDF for HMDB0304684 (glutamine-betaxanthin)

3D-SDF for HMDB0304684 (glutamine-betaxanthin)

PDB for HMDB0304684 (glutamine-betaxanthin)

3D PDB for HMDB0304684 (glutamine-betaxanthin)

SMILES for HMDB0304684 (glutamine-betaxanthin)

INCHI for HMDB0304684 (glutamine-betaxanthin)

Structure for HMDB0304684 (glutamine-betaxanthin)

3D Structure for HMDB0304684 (glutamine-betaxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra