MiMeDB: Showing metabocard for 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid (MMDBc0004481)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:26:39 UTC

Update Date

2025-10-07 16:04:53 UTC

Metabolite ID

MMDBc0004481

Metabolite Identification

Common Name

3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid

Description

3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid is a metabolite belonging to the class of dicarboxylic acids. There is limited literature available on this compound, indicating that it may not be extensively studied or characterized in biomedical research.

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171515352D          

 24 25  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004481

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)

> <INCHI_KEY>
UMYDVEVERVKIFT-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O8

> <MOLECULAR_WEIGHT>
338.272

> <EXACT_MASS>
338.075015419

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.745876982875416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
-2.05

> <JCHEM_LOGP>
-3.714393478176555

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.387118079858115

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.712417034218145

> <JCHEM_PKA_STRONGEST_BASIC>
8.859518191575512

> <JCHEM_POLAR_SURFACE_AREA>
184.08999999999997

> <JCHEM_REFRACTIVITY>
77.17389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    4   21                                                  
CONECT   21   20                                                            
CONECT   22    2   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

Synonyms

Value	Source
6-(2-Amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate	Generator

Molecular Formula

C₁₄H₁₄N₂O₈

Average Mass

338.272

Monoisotopic Mass

338.075015419

IUPAC Name

6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid

Traditional Name

6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4-tetrahydroquinoline-2,4-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC2=C(NC(CC2C(O)=O)C(O)=O)C(=O)C1=O)C(O)=O

InChI Identifier

InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)

InChI Key

UMYDVEVERVKIFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-2-carboxylic acid
Quinoline-4-carboxylic acid
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Tetrahydropyridine
Amino acid or derivatives
Ketone
Amino acid
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Azacycle
Secondary amine
Primary aliphatic amine
Organic oxide
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

cyclic ketone (CHEBI:49081 )
tricarboxylic acid (CHEBI:49081 )
organic heterobicyclic compound (CHEBI:49081 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.14 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.7	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	1.71	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	184.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	77.17 m³·mol⁻¹	ChemAxon
Polarizability	30.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_13) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	620.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	479.1
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	54.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	258.6
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	313.2
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	264.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	423.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1040.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	879.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	154.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	532.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	167.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	39.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	588.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	762.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	73.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	255.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	798.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	585.5

Retention Indices

Chromatography Type	Peak Label	SMILES	Stationary Phase	Deposition Date	Retention Index
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_1	C[Si](C)(C)OC(=O)C1CC(C(=O)O)NC2=C1C=C(CC(N)C(=O)O)C(=O)C2=O	standard non polar	2025-10-23	1692.39
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_2	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(N1)C(=O)C(=O)C(CC(N)C(=O)O)=C2	standard non polar	2025-10-23	1587.08
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_3	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O	standard non polar	2025-10-23	1846.75
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_4	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O	standard non polar	2025-10-23	2558.93
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_5	C[Si](C)(C)N1C2=C(C=C(CC(N)C(=O)O)C(=O)C2=O)C(C(=O)O)CC1C(=O)O	standard non polar	2025-10-23	1782.9
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_6	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)C2=C(N1)C(=O)C(=O)C(CC(N)C(=O)O)=C2	standard non polar	2025-10-23	1641.31
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_7	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O	standard non polar	2025-10-23	2570.56
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_8	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O	standard non polar	2025-10-23	2183.78
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_9	C[Si](C)(C)OC(=O)C1CC(C(=O)O)N([Si](C)(C)C)C2=C1C=C(CC(N)C(=O)O)C(=O)C2=O	standard non polar	2025-10-23	2370.89
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_10	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)C1=O	standard non polar	2025-10-23	1594.47
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_11	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)C1=O)C(=O)O	standard non polar	2025-10-23	1530.75
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_12	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(C(=O)C(=O)C(CC(N)C(=O)O)=C2)N1[Si](C)(C)C	standard non polar	2025-10-23	1172.65
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_13	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2011.17
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_14	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O	standard non polar	2025-10-23	1444.68
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_15	C[Si](C)(C)N(C(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O)[Si](C)(C)C	standard non polar	2025-10-23	2001.55
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_16	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O)C(=O)O	standard non polar	2025-10-23	2161.89
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_17	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O	standard non polar	2025-10-23	2184.09
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_18	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O	standard non polar	2025-10-23	1709.87
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_19	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C2=C1C=C(CC(N)C(=O)O)C(=O)C2=O	standard non polar	2025-10-23	2858.22
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_20	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2324.47
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_21	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1820.73
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_22	C[Si](C)(C)OC(=O)C1CC(C(=O)O)NC2=C1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard non polar	2025-10-23	1906.74
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_23	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	2315.15
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_24	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1632.0
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_25	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O	standard non polar	2025-10-23	1796.65
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_26	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard non polar	2025-10-23	1678.43
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_27	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)O	standard non polar	2025-10-23	2473.14
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_28	C[Si](C)(C)OC(=O)C(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1279.47
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_29	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2672.22
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_30	C[Si](C)(C)N1C2=C(C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O)C(C(=O)O)CC1C(=O)O	standard non polar	2025-10-23	2260.13
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_31	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	3098.5
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_32	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	2055.3
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_33	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard non polar	2025-10-23	2633.22
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_34	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)O	standard non polar	2025-10-23	1295.12
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_35	C[Si](C)(C)OC(=O)C1CC(C(=O)O)NC2=C1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard non polar	2025-10-23	1176.28
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_36	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1881.5
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_37	C[Si](C)(C)OC(=O)C1CC(C(=O)O)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard non polar	2025-10-23	2467.47
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_38	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard non polar	2025-10-23	2127.64
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_39	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	921.061
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_40	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(C(=O)C(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C2)N1[Si](C)(C)C	standard non polar	2025-10-23	2353.67
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_41	C[Si](C)(C)OC(=O)C(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard non polar	2025-10-23	1979.83
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_42	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard non polar	2025-10-23	3088.44
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_43	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard non polar	2025-10-23	1711.2
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_44	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard non polar	2025-10-23	3287.03
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_45	C[Si](C)(C)OC(=O)C1CC(C(=O)O)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard non polar	2025-10-23	1735.84
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_46	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(C(=O)C(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2)N1[Si](C)(C)C	standard non polar	2025-10-23	2506.05
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_47	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard non polar	2025-10-23	2292.39
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_1	C[Si](C)(C)OC(=O)C1CC(C(=O)O)NC2=C1C=C(CC(N)C(=O)O)C(=O)C2=O	standard polar	2025-10-23	1833.39
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_2	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(N1)C(=O)C(=O)C(CC(N)C(=O)O)=C2	standard polar	2025-10-23	1869.01
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_3	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O	standard polar	2025-10-23	2469.95
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_4	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O	standard polar	2025-10-23	2180.39
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_5	C[Si](C)(C)N1C2=C(C=C(CC(N)C(=O)O)C(=O)C2=O)C(C(=O)O)CC1C(=O)O	standard polar	2025-10-23	2824.86
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_6	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)C2=C(N1)C(=O)C(=O)C(CC(N)C(=O)O)=C2	standard polar	2025-10-23	1929.92
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_7	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O	standard polar	2025-10-23	2339.57
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_8	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O	standard polar	2025-10-23	1126.68
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_9	C[Si](C)(C)OC(=O)C1CC(C(=O)O)N([Si](C)(C)C)C2=C1C=C(CC(N)C(=O)O)C(=O)C2=O	standard polar	2025-10-23	2055.17
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_10	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)C1=O	standard polar	2025-10-23	1262.3
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_11	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)C1=O)C(=O)O	standard polar	2025-10-23	3099.96
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_12	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(C(=O)C(=O)C(CC(N)C(=O)O)=C2)N1[Si](C)(C)C	standard polar	2025-10-23	1036.54
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_13	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2650.25
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_14	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O	standard polar	2025-10-23	2177.68
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_15	C[Si](C)(C)N(C(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)C(=O)O)[Si](C)(C)C	standard polar	2025-10-23	1929.19
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_16	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O)C(=O)O	standard polar	2025-10-23	931.422
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_17	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O	standard polar	2025-10-23	1387.93
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_18	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O	standard polar	2025-10-23	2167.02
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_19	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C2=C1C=C(CC(N)C(=O)O)C(=O)C2=O	standard polar	2025-10-23	2511.1
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_20	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1160.1
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_21	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2433.61
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_22	C[Si](C)(C)OC(=O)C1CC(C(=O)O)NC2=C1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard polar	2025-10-23	2112.26
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_23	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2258.04
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_24	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2510.24
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_25	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O	standard polar	2025-10-23	1035.09
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_26	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard polar	2025-10-23	1303.59
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_27	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)O	standard polar	2025-10-23	1926.13
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_28	C[Si](C)(C)OC(=O)C(CC1=CC2=C(NC(C(=O)O)CC2C(=O)O)C(=O)C1=O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2173.8
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_29	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1842.99
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_30	C[Si](C)(C)N1C2=C(C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O)C(C(=O)O)CC1C(=O)O	standard polar	2025-10-23	2691.65
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_31	C[Si](C)(C)NC(CC1=CC2=C(NC(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)C1=O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2414.57
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_32	C[Si](C)(C)OC(=O)C(N)CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C	standard polar	2025-10-23	1561.38
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_33	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard polar	2025-10-23	1026.85
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_34	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)O	standard polar	2025-10-23	2253.58
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_35	C[Si](C)(C)OC(=O)C1CC(C(=O)O)NC2=C1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard polar	2025-10-23	2250.59
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_36	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2061.17
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_37	C[Si](C)(C)OC(=O)C1CC(C(=O)O)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard polar	2025-10-23	1022.49
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_38	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard polar	2025-10-23	1578.47
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_39	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	615.408
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_40	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(C(=O)C(=O)C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=C2)N1[Si](C)(C)C	standard polar	2025-10-23	3027.02
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_41	C[Si](C)(C)OC(=O)C(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O)CC2C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	standard polar	2025-10-23	2819.24
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_42	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)C2=C(N1)C(=O)C(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2	standard polar	2025-10-23	2095.58
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_43	C[Si](C)(C)NC(CC1=CC2=C(C(=O)C1=O)N([Si](C)(C)C)C(C(=O)O[Si](C)(C)C)CC2C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	standard polar	2025-10-23	2721.72
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_44	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard polar	2025-10-23	2066.08
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_45	C[Si](C)(C)OC(=O)C1CC(C(=O)O)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard polar	2025-10-23	2912.77
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_46	C[Si](C)(C)OC(=O)C1CC(C(=O)O)C2=C(C(=O)C(=O)C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C2)N1[Si](C)(C)C	standard polar	2025-10-23	3468.13
Gas Chromatography	3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid_TMS_47	C[Si](C)(C)OC(=O)C1CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C2=C1C=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)C2=O	standard polar	2025-10-23	1630.06

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	49	Human ; Human feces; Human subgingival plaque; Human sputum
Bacteria	Proteobacteria	1	Human ; Human feces; Human subgingival plaque; Human sputum

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15599

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11954214

PDB ID

Not Available

ChEBI ID

49081

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for 3a-(2-amino-2-carboxyethyl)-4,5-dioxo-4,5,6,7,8,9-hexahydroquinoline-7,9-dicarboxylic acid (MMDBc0004481)

MOL for #<Metabolite:0x00007f9ac53a4280>

3D MOL for #<Metabolite:0x00007f9ac53a4280>

3D SDF for #<Metabolite:0x00007f9ac53a4280>

3D-SDF for #<Metabolite:0x00007f9ac53a4280>

PDB for #<Metabolite:0x00007f9ac53a4280>

3D PDB for #<Metabolite:0x00007f9ac53a4280>

SMILES for #<Metabolite:0x00007f9ac53a4280>

INCHI for #<Metabolite:0x00007f9ac53a4280>

Structure for #<Metabolite:0x00007f9ac53a4280>

3D Structure for #<Metabolite:0x00007f9ac53a4280>