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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:07:56 UTC

Update Date

2023-01-24 16:00:14 UTC

HMDB ID

HMDB0245019

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Aminohippuric acid

Description

2-Aminohippuric acid, also known as 2-aminohippurate or O-aminobenzoylglycine, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds that consist of a benzoyl or benzoyl-derivative group linked to the N-terminal of glycine via an amide bond. More specifically, 2-aminohippuric acid consists of an anthranilic acid (AA), conjugated to glycine. Anthranilic acid, which is also known as 2-aminobenzoic acid, arises from the metabolic breakdown of tryptophan through the kynurenine pathway (PMID: 27042691 ). Based on a literature review, very few articles have been published on 2-Aminohippuric acid. Nevertheless, this compound has been identified in human blood as reported by (PMID: 31557052 ). More recently high serum levels of 2-aminohippuric acid have been found to be protective for breast cancer (PMID: 34006878 ).

Structure

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


  Mrv1652309112100082D          

 14 14  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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 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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245019

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=CC=C1C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
DEFPNMKDESPGBA-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3

> <MOLECULAR_WEIGHT>
194.19

> <EXACT_MASS>
194.06914219

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.89977588217618

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-aminophenyl)formamido]acetic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.011505116611276883

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.489471729900611

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9307946045996

> <JCHEM_PKA_STRONGEST_BASIC>
2.4738165675583748

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
50.8181

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminohippurate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   1.540   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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    4                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Aminohippate	Generator
2-Aminohippic acid	Generator
O-Aminobenzoylglycine	HMDB
O-Aminohippuric acid	HMDB
Ortho-aminohippuric acid	HMDB

Chemical Formula

C₉H₁₀N₂O₃

Average Molecular Weight

194.19

Monoisotopic Molecular Weight

194.06914219

IUPAC Name

2-[(2-aminophenyl)formamido]acetic acid

Traditional Name

aminohippurate

CAS Registry Number

Not Available

SMILES

NC1=CC=CC=C1C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C9H10N2O3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)

InChI Key

DEFPNMKDESPGBA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Anthranilamide
2-aminobenzamide
Aniline or substituted anilines
Benzoyl
Vinylogous amide
Secondary carboxylic acid amide
Amino acid
Amino acid or derivatives
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	-0.41	ALOGPS
logP	-0.012	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.82 m³·mol⁻¹	ChemAxon
Polarizability	18.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	141.632	30932474
DeepCCS	[M-H]-	137.804	30932474
DeepCCS	[M-2H]-	175.426	30932474
DeepCCS	[M+Na]+	150.964	30932474
AllCCS	[M+H]+	142.4	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.2	32859911
AllCCS	[M+Na]+	147.3	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	141.7	32859911
AllCCS	[M+HCOO]-	142.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.9807 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	808.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	69.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	253.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	297.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	277.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	627.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	196.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	856.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	202.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	219.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	480.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	247.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	200.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Aminohippuric acid	NC1=CC=CC=C1C(=O)NCC(O)=O	3413.0	Standard polar	33892256
2-Aminohippuric acid	NC1=CC=CC=C1C(=O)NCC(O)=O	2007.0	Standard non polar	33892256
2-Aminohippuric acid	NC1=CC=CC=C1C(=O)NCC(O)=O	2091.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Aminohippuric acid,2TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C	2117.4	Semi standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C	2063.9	Standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #1	C[Si](C)(C)NC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C	2513.1	Standard polar	33892256
2-Aminohippuric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N)[Si](C)(C)C	2030.3	Semi standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N)[Si](C)(C)C	2024.5	Standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N)[Si](C)(C)C	2755.9	Standard polar	33892256
2-Aminohippuric acid,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=CC=C1C(=O)NCC(=O)O)[Si](C)(C)C	2126.9	Semi standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=CC=C1C(=O)NCC(=O)O)[Si](C)(C)C	2142.4	Standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #3	C[Si](C)(C)N(C1=CC=CC=C1C(=O)NCC(=O)O)[Si](C)(C)C	2651.2	Standard polar	33892256
2-Aminohippuric acid,2TMS,isomer #4	C[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C	2150.3	Semi standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #4	C[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C	2084.2	Standard non polar	33892256
2-Aminohippuric acid,2TMS,isomer #4	C[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C	2561.1	Standard polar	33892256
2-Aminohippuric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2130.8	Semi standard non polar	33892256
2-Aminohippuric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2119.3	Standard non polar	33892256
2-Aminohippuric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2328.7	Standard polar	33892256
2-Aminohippuric acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2139.7	Semi standard non polar	33892256
2-Aminohippuric acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2083.9	Standard non polar	33892256
2-Aminohippuric acid,3TMS,isomer #2	C[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2376.0	Standard polar	33892256
2-Aminohippuric acid,3TMS,isomer #3	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2119.4	Semi standard non polar	33892256
2-Aminohippuric acid,3TMS,isomer #3	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2173.4	Standard non polar	33892256
2-Aminohippuric acid,3TMS,isomer #3	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2395.5	Standard polar	33892256
2-Aminohippuric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2098.2	Semi standard non polar	33892256
2-Aminohippuric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2149.3	Standard non polar	33892256
2-Aminohippuric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2212.2	Standard polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2574.6	Semi standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2480.9	Standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	2704.0	Standard polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C	2522.8	Semi standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C	2411.5	Standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N)[Si](C)(C)C(C)(C)C	2854.7	Standard polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2598.9	Semi standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2509.1	Standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=CC=CC=C1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	2748.1	Standard polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2627.3	Semi standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2442.9	Standard non polar	33892256
2-Aminohippuric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2754.7	Standard polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2776.9	Semi standard non polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2714.3	Standard non polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2652.0	Standard polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2782.7	Semi standard non polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2668.4	Standard non polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC=C1C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2725.9	Standard polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2779.9	Semi standard non polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2725.8	Standard non polar	33892256
2-Aminohippuric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2706.7	Standard polar	33892256
2-Aminohippuric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2944.5	Semi standard non polar	33892256
2-Aminohippuric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2903.4	Standard non polar	33892256
2-Aminohippuric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2640.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9800000000-0caa27874ccee2ef531f	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Aminohippuric acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Aminohippuric acid 10V, Positive-QTOF	splash10-00di-0900000000-46b20838a19d4d6d8206	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminohippuric acid 20V, Positive-QTOF	splash10-00di-1900000000-cb3acd375e35d9427ec6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminohippuric acid 40V, Positive-QTOF	splash10-00kf-9100000000-445b19ca42a9d4833162	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminohippuric acid 10V, Negative-QTOF	splash10-0006-2900000000-e58e6e6c33018a0c1210	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminohippuric acid 20V, Negative-QTOF	splash10-0006-9300000000-ec2e9381212172880f28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Aminohippuric acid 40V, Negative-QTOF	splash10-0006-9000000000-cd041c855882d2fb90e8	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2338318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Aminohippuric acid

METLIN ID

Not Available

PubChem Compound

3080562

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
Oxenkrug G, van der Hart M, Roeser J, Summergrad P: Anthranilic Acid: A Potential Biomarker and Treatment Target for Schizophrenia. Ann Psychiatry Ment Health. 2016;4(2):1059. Epub 2016 Jan 30. [PubMed:27042691 ]
Zeleznik OA, Balasubramanian R, Zhao Y, Frueh L, Jeanfavre S, Avila-Pacheco J, Clish CB, Tworoger SS, Eliassen AH: Circulating amino acids and amino acid-related metabolites and risk of breast cancer among predominantly premenopausal women. NPJ Breast Cancer. 2021 May 18;7(1):54. doi: 10.1038/s41523-021-00262-4. [PubMed:34006878 ]

Showing metabocard for 2-Aminohippuric acid (HMDB0245019)

MOL for HMDB0245019 (2-Aminohippuric acid)

3D MOL for HMDB0245019 (2-Aminohippuric acid)

3D SDF for HMDB0245019 (2-Aminohippuric acid)

3D-SDF for HMDB0245019 (2-Aminohippuric acid)

PDB for HMDB0245019 (2-Aminohippuric acid)

3D PDB for HMDB0245019 (2-Aminohippuric acid)

SMILES for HMDB0245019 (2-Aminohippuric acid)

INCHI for HMDB0245019 (2-Aminohippuric acid)

Structure for HMDB0245019 (2-Aminohippuric acid)

3D Structure for HMDB0245019 (2-Aminohippuric acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra