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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2014-04-16 18:01:21 UTC

Update Date

2023-02-21 17:30:25 UTC

HMDB ID

HMDB0061683

Secondary Accession Numbers

HMDB61683

Metabolite Identification

Common Name

N-(5-Amino-2-hydroxybenzoyl)glycine

Description

N-(5-Amino-2-hydroxybenzoyl)glycine 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. N-(5-Amino-2-hydroxybenzoyl)glycine is a strong basic compound (based on its pKa).

Structure

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


  Mrv0541 04161411032D          

 15 15  0  0  0  0            999 V2000
   -3.0892   -0.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8037   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -1.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892   -2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    0.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -2.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603   -2.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -1.6312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784   -2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505   -2.1161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061683

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(O)C(=C1)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)

> <INCHI_KEY>
HZXFAYOGIGTEDC-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O4

> <MOLECULAR_WEIGHT>
210.1867

> <EXACT_MASS>
210.064056818

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.837287516423576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-amino-2-hydroxyphenyl)formamido]acetic acid

> <ALOGPS_LOGP>
-0.17

> <JCHEM_LOGP>
-1.030401958993979

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.060638369846979

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2943387303720097

> <JCHEM_PKA_STRONGEST_BASIC>
4.348526730669819

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
52.799

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5-amino-2-hydroxyphenyl)formamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-14         0                                  
HETATM    1  C   UNK     0      -5.767  -0.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.100  -1.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.100  -3.045   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.767  -3.815   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.433  -3.045   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.433  -1.505   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.767  -5.355   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -5.767   0.805   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.099  -3.815   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.099  -5.355   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      -1.765  -3.045   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.520  -3.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.814  -3.180   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.814  -1.640   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.148  -3.950   0.000  0.00  0.00           O+0
CONECT    1    2    6    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    4                                                            
CONECT    8    1                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₀N₂O₄

Average Molecular Weight

210.1867

Monoisotopic Molecular Weight

210.064056818

IUPAC Name

2-[(5-amino-2-hydroxyphenyl)formamido]acetic acid

Traditional Name

[(5-amino-2-hydroxyphenyl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

NC1=CC=C(O)C(=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C9H10N2O4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4,10H2,(H,11,15)(H,13,14)

InChI Key

HZXFAYOGIGTEDC-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
Salicylic acid or derivatives
Salicylamide
P-aminophenol
Aminophenol
Aniline or substituted anilines
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:68589 )

Ontology

Not Available

Not Available

Not Available

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
Water Solubility	3.49 g/L	ALOGPS
logP	-0.17	ALOGPS
logP	-1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	4.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.8 m³·mol⁻¹	ChemAxon
Polarizability	19.84 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
DarkChem	[M+H]+	146.775	31661259
DarkChem	[M-H]-	145.523	31661259
DeepCCS	[M+H]+	143.805	30932474
DeepCCS	[M-H]-	141.41	30932474
DeepCCS	[M-2H]-	176.232	30932474
DeepCCS	[M+Na]+	150.783	30932474
AllCCS	[M+H]+	145.7	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.3	32859911
AllCCS	[M+Na]+	150.4	32859911
AllCCS	[M-H]-	143.5	32859911
AllCCS	[M+Na-2H]-	144.0	32859911
AllCCS	[M+HCOO]-	144.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(5-Amino-2-hydroxybenzoyl)glycine	NC1=CC=C(O)C(=C1)C(=O)NCC(O)=O	3703.4	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine	NC1=CC=C(O)C(=C1)C(=O)NCC(O)=O	2400.3	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine	NC1=CC=C(O)C(=C1)C(=O)NCC(O)=O	2319.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(5-Amino-2-hydroxybenzoyl)glycine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(N)C=C1C(=O)NCC(=O)O	2298.9	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,1TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N)=CC=C1O	2299.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,1TMS,isomer #3	C[Si](C)(C)NC1=CC=C(O)C(C(=O)NCC(=O)O)=C1	2444.9	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,1TMS,isomer #4	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N)=CC=C1O	2310.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N)=CC=C1O[Si](C)(C)C	2361.1	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)NCC(=O)O)=C1	2472.0	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C	2335.2	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O)C(C(=O)NCC(=O)O[Si](C)(C)C)=C1	2478.0	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TMS,isomer #5	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O)[Si](C)(C)C	2284.8	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TMS,isomer #6	C[Si](C)(C)N(C1=CC=C(O)C(C(=O)NCC(=O)O)=C1)[Si](C)(C)C	2431.7	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TMS,isomer #7	C[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O)[Si](C)(C)C)=C1	2442.8	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)NCC(=O)O[Si](C)(C)C)=C1	2496.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)NCC(=O)O[Si](C)(C)C)=C1	2361.7	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)NCC(=O)O[Si](C)(C)C)=C1	2653.7	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2315.0	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2281.4	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2889.3	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)NCC(=O)O	2455.8	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)NCC(=O)O	2390.7	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)NCC(=O)O	2736.9	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)N(CC(=O)O)[Si](C)(C)C)=C1	2469.3	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)N(CC(=O)O)[Si](C)(C)C)=C1	2381.2	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)N(CC(=O)O)[Si](C)(C)C)=C1	2709.7	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2396.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2358.6	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2669.4	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2405.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2380.8	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2646.2	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2371.8	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2424.9	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2729.3	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2462.7	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2351.8	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2470.4	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2465.3	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2357.1	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2507.6	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C	2400.0	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C	2393.7	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C	2538.5	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	2330.3	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	2392.0	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TMS,isomer #4	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	2487.6	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2416.0	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2355.2	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2368.3	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(N)C=C1C(=O)NCC(=O)O	2568.1	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N)=CC=C1O	2574.3	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)NCC(=O)O)=C1	2709.1	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N)=CC=C1O	2579.9	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C	2865.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)NCC(=O)O)=C1	3000.8	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2823.6	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)=C1	3014.7	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O)[Si](C)(C)C(C)(C)C	2776.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C(C(=O)NCC(=O)O)=C1)[Si](C)(C)C(C)(C)C	2909.3	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=C1	2985.1	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)=C1	3210.1	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)=C1	2977.5	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)=C1	2913.1	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3018.0	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2899.2	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.7	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC(=O)O	3151.5	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC(=O)O	2978.9	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC(=O)O	2953.0	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=C1	3161.8	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=C1	2939.1	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)=C1	2969.1	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3109.9	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2967.2	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2885.0	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3095.1	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2938.4	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2907.8	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3073.9	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2974.1	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2950.0	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3338.6	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3135.4	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	2863.5	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3301.6	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3095.3	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2930.1	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3279.4	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3121.2	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2899.6	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O)[Si](C)(C)C(C)(C)C	3208.1	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O)[Si](C)(C)C(C)(C)C	3168.5	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O)[Si](C)(C)C(C)(C)C	2858.0	Standard polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.3	Semi standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3255.7	Standard non polar	33892256
N-(5-Amino-2-hydroxybenzoyl)glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2874.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3900000000-125174392ea728fdd246	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine GC-MS (2 TMS) - 70eV, Positive	splash10-059i-4191000000-fd99d06a64e4b5b97aae	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - N-(5-Amino-2-hydroxybenzoyl)glycine 10V, Positive-QTOF	splash10-03du-0940000000-b519aef2439892268b8f	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 20V, Positive-QTOF	splash10-000i-1900000000-d3d560da8290ad04045d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 40V, Positive-QTOF	splash10-0a4i-5900000000-9a3bfeabc938e4d6e761	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 10V, Negative-QTOF	splash10-0a4i-0490000000-1dd0610405f1b5a78cb9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 20V, Negative-QTOF	splash10-0a4i-1940000000-18e90d6a155e3adcb28a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 40V, Negative-QTOF	splash10-0ab9-9400000000-21d9c9cc1c64c0acb4b4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 10V, Positive-QTOF	splash10-01p9-0940000000-95a3f948bacfa2638e37	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 20V, Positive-QTOF	splash10-000i-0900000000-9d0569e3b1f3a272026b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 40V, Positive-QTOF	splash10-0a59-5900000000-46e1c74b94f1822984eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 10V, Negative-QTOF	splash10-0a4i-0590000000-c22541c3ff9b2aa47b01	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 20V, Negative-QTOF	splash10-0a4i-0900000000-2bfeb7ffdb7eb208621c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(5-Amino-2-hydroxybenzoyl)glycine 40V, Negative-QTOF	splash10-0a4i-5900000000-14de8e2c5c47f1db00fa	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10353049

PDB ID

Not Available

ChEBI ID

68589

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

Roux A, Xu Y, Heilier JF, Olivier MF, Ezan E, Tabet JC, Junot C: Annotation of the human adult urinary metabolome and metabolite identification using ultra high performance liquid chromatography coupled to a linear quadrupole ion trap-Orbitrap mass spectrometer. Anal Chem. 2012 Aug 7;84(15):6429-37. doi: 10.1021/ac300829f. Epub 2012 Jul 17. [PubMed:22770225 ]

Showing metabocard for N-(5-Amino-2-hydroxybenzoyl)glycine (HMDB0061683)

MOL for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D MOL for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D SDF for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D-SDF for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

PDB for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D PDB for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

SMILES for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

INCHI for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

Structure for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

3D Structure for HMDB0061683 (N-(5-Amino-2-hydroxybenzoyl)glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra