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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:46:07 UTC

Update Date

2021-09-26 22:56:02 UTC

HMDB ID

HMDB0246754

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-Aminosalicyl-glycine

Description

5-Aminosalicyl-glycine, also known as 5-asa-gly, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a small amount of articles have been published on 5-Aminosalicyl-glycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-aminosalicyl-glycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-Aminosalicyl-glycine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112101462D          

 14 14  0  0  0  0            999 V2000
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   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
  6  7  1  0  0  0  0
  4  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246754

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O3/c10-7-1-2-8(12)6(3-7)4-11-5-9(13)14/h1-3,11-12H,4-5,10H2,(H,13,14)

> <INCHI_KEY>
OCIBQVQZPYKPSS-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O3

> <MOLECULAR_WEIGHT>
196.206

> <EXACT_MASS>
196.084792254

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.647951729673238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(5-amino-2-hydroxyphenyl)methyl]amino}acetic acid

> <ALOGPS_LOGP>
-0.79

> <JCHEM_LOGP>
-2.6020735761439004

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.124287091399346

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6566570294210363

> <JCHEM_PKA_STRONGEST_BASIC>
10.387462671210551

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
52.0719

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(5-amino-2-hydroxyphenyl)methyl]amino}acetic acid

> <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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   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  N   UNK     0      -1.334   0.770   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    3                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0246754
HETATM    1  N1  UNL     1      -3.403   2.139   0.165  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.712   0.885   0.199  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.510  -0.215   0.234  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.807  -1.414   0.137  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.440  -1.515   0.012  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.742  -2.727  -0.094  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.669  -0.382  -0.020  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.736  -0.477  -0.501  1.00  0.00           C  
HETATM    9  N2  UNL     1       1.719   0.058   0.455  1.00  0.00           N  
HETATM   10  C7  UNL     1       2.991   0.213  -0.302  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.193   0.305   0.495  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.408  -0.459   1.407  1.00  0.00           O  
HETATM   13  O3  UNL     1       5.157   1.294   0.251  1.00  0.00           O  
HETATM   14  C9  UNL     1      -1.337   0.845   0.085  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.122   2.913   0.789  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.130   2.253  -0.553  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.575  -0.248   0.323  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.335  -2.377   0.199  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.240  -3.599   0.047  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.021  -1.435  -0.924  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.845   0.319  -1.384  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.913  -0.820   1.094  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.008  -0.676  -1.002  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.798   1.123  -0.977  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.954   2.284   0.157  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.720   1.714   0.030  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3    3   14
CONECT    3    4   17
CONECT    4    5    5   18
CONECT    5    6    7
CONECT    6   19
CONECT    7    8   14   14
CONECT    8    9   20   21
CONECT    9   10   22
CONECT   10   11   23   24
CONECT   11   12   12   13
CONECT   13   25
CONECT   14   26
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-ASA-gly	HMDB

Chemical Formula

C₉H₁₂N₂O₃

Average Molecular Weight

196.206

Monoisotopic Molecular Weight

196.084792254

IUPAC Name

2-{[(5-amino-2-hydroxyphenyl)methyl]amino}acetic acid

Traditional Name

{[(5-amino-2-hydroxyphenyl)methyl]amino}acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H12N2O3/c10-7-1-2-8(12)6(3-7)4-11-5-9(13)14/h1-3,11-12H,4-5,10H2,(H,13,14)

InChI Key

OCIBQVQZPYKPSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
P-aminophenol
Aniline or substituted anilines
Phenylmethylamine
Benzylamine
Aminophenol
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Benzenoid
Monocyclic benzene moiety
Amino acid
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	-0.79	ALOGPS
logP	-2.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.66	ChemAxon
pKa (Strongest Basic)	10.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	95.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.07 m³·mol⁻¹	ChemAxon
Polarizability	19.65 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
DeepCCS	[M+H]+	144.891	30932474
DeepCCS	[M-H]-	142.495	30932474
DeepCCS	[M-2H]-	178.0	30932474
DeepCCS	[M+Na]+	152.847	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Aminosalicyl-glycine	NC1=CC(CNCC(O)=O)=C(O)C=C1	3501.1	Standard polar	33892256
5-Aminosalicyl-glycine	NC1=CC(CNCC(O)=O)=C(O)C=C1	2257.0	Standard non polar	33892256
5-Aminosalicyl-glycine	NC1=CC(CNCC(O)=O)=C(O)C=C1	2168.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Aminosalicyl-glycine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CNCC(=O)O[Si](C)(C)C)=C1	2270.9	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CNCC(=O)O[Si](C)(C)C)=C1	2214.6	Standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #1	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CNCC(=O)O[Si](C)(C)C)=C1	2432.7	Standard polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC1=CC(N)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2198.8	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC1=CC(N)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2231.0	Standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(CC1=CC(N)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2749.0	Standard polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2270.5	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2276.6	Standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #3	C[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2477.3	Standard polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O)C(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2337.2	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O)C(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2343.0	Standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #4	C[Si](C)(C)NC1=CC=C(O)C(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2532.5	Standard polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1CNCC(=O)O	2298.8	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1CNCC(=O)O	2214.4	Standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #5	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1CNCC(=O)O	2531.4	Standard polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CN(CC(=O)O)[Si](C)(C)C)=C1	2379.1	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CN(CC(=O)O)[Si](C)(C)C)=C1	2268.7	Standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #6	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CN(CC(=O)O)[Si](C)(C)C)=C1	2578.8	Standard polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2369.1	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2369.2	Standard non polar	33892256
5-Aminosalicyl-glycine,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2617.9	Standard polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2234.5	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2208.8	Standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #1	C[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2267.8	Standard polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2347.2	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2274.9	Standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #2	C[Si](C)(C)NC1=CC=C(O[Si](C)(C)C)C(CN(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)=C1	2385.6	Standard polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	2320.3	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	2334.8	Standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O)[Si](C)(C)C	2385.8	Standard polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1CN(CC(=O)O)[Si](C)(C)C	2336.8	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1CN(CC(=O)O)[Si](C)(C)C	2299.8	Standard non polar	33892256
5-Aminosalicyl-glycine,4TMS,isomer #4	C[Si](C)(C)OC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1CN(CC(=O)O)[Si](C)(C)C	2417.3	Standard polar	33892256
5-Aminosalicyl-glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2327.6	Semi standard non polar	33892256
5-Aminosalicyl-glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2262.2	Standard non polar	33892256
5-Aminosalicyl-glycine,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(CC1=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2245.1	Standard polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CNCC(=O)O[Si](C)(C)C(C)(C)C)=C1	2974.4	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CNCC(=O)O[Si](C)(C)C(C)(C)C)=C1	2827.7	Standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CNCC(=O)O[Si](C)(C)C(C)(C)C)=C1	2735.5	Standard polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2895.0	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2852.2	Standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=CC(N)=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2931.7	Standard polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2960.0	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2898.0	Standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNCC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2729.6	Standard polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3050.4	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2938.6	Standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=CC=C(O)C(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2802.3	Standard polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #5	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=C1CNCC(=O)O	2981.2	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #5	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=C1CNCC(=O)O	2812.2	Standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #5	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=C1CNCC(=O)O	2781.0	Standard polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)=C1	3064.5	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)=C1	2848.1	Standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CN(CC(=O)O)[Si](C)(C)C(C)(C)C)=C1	2851.8	Standard polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)CC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3011.4	Semi standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)CC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2925.2	Standard non polar	33892256
5-Aminosalicyl-glycine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)CC1=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	2846.0	Standard polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCC1=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	3094.1	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCC1=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	2989.7	Standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CNCC1=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	2694.4	Standard polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3201.4	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	3004.4	Standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C(CN(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	2816.4	Standard polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=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	3184.6	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=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	3110.7	Standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=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	2762.1	Standard polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #4	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=C1CN(CC(=O)O)[Si](C)(C)C(C)(C)C	3213.2	Semi standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #4	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=C1CN(CC(=O)O)[Si](C)(C)C(C)(C)C	3019.7	Standard non polar	33892256
5-Aminosalicyl-glycine,4TBDMS,isomer #4	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=C1CN(CC(=O)O)[Si](C)(C)C(C)(C)C	2781.6	Standard polar	33892256
5-Aminosalicyl-glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=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	3351.5	Semi standard non polar	33892256
5-Aminosalicyl-glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=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	3150.8	Standard non polar	33892256
5-Aminosalicyl-glycine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(CC1=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	2760.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-4900000000-6de2cf0c89f5ff067e28	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminosalicyl-glycine GC-MS (TBDMS_2_7) - 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 - 5-Aminosalicyl-glycine 10V, Positive-QTOF	splash10-00di-0900000000-a27592fa0520180709ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminosalicyl-glycine 20V, Positive-QTOF	splash10-00di-2900000000-30df754aae3647bbc3a4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminosalicyl-glycine 40V, Positive-QTOF	splash10-052f-9700000000-45dc0717e2709e2c54cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminosalicyl-glycine 10V, Negative-QTOF	splash10-00dj-0900000000-15211bc67347edd91e2f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminosalicyl-glycine 20V, Negative-QTOF	splash10-00di-5900000000-13c860773091a523dae3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminosalicyl-glycine 40V, Negative-QTOF	splash10-05fr-9400000000-79c15894e7e2fd8f749e	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)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

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

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

21376056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118498215

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 ]

Showing metabocard for 5-Aminosalicyl-glycine (HMDB0246754)

MOL for HMDB0246754 (5-Aminosalicyl-glycine)

3D MOL for HMDB0246754 (5-Aminosalicyl-glycine)

3D SDF for HMDB0246754 (5-Aminosalicyl-glycine)

3D-SDF for HMDB0246754 (5-Aminosalicyl-glycine)

PDB for HMDB0246754 (5-Aminosalicyl-glycine)

3D PDB for HMDB0246754 (5-Aminosalicyl-glycine)

SMILES for HMDB0246754 (5-Aminosalicyl-glycine)

INCHI for HMDB0246754 (5-Aminosalicyl-glycine)

Structure for HMDB0246754 (5-Aminosalicyl-glycine)

3D Structure for HMDB0246754 (5-Aminosalicyl-glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra