Metabolite Salicyluric acid

Name

Salicyluric acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5BR3P7J05U

CAS number

Not Available

Weight

Average: 195.1721
Monoisotopic: 195.053157781

Chemical Formula

C₉H₉NO₄

InChI Key

ONJSZLXSECQROL-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13)

IUPAC Name

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

SMILES

OC(=O)CN=C(O)C1=CC=CC=C1O

Reactions

Acetylsalicylic acid

Salicyluric acid

Spectra

Spectrum	Spectrum Type	Splash Key
GC-MS Spectrum - GC-MS (3 TMS)	GC-MS	splash10-0006-1921000000-494271209c45ba6e054e
GC-MS Spectrum - GC-MS (2 TMS)	GC-MS	splash10-0a4l-3942000000-04aa13977839f7430e87
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-00di-2900000000-558ece7e40b6a2505e9b
GC-MS Spectrum - GC-MS	GC-MS	splash10-0006-1921000000-494271209c45ba6e054e
GC-MS Spectrum - GC-MS	GC-MS	splash10-0a4l-3942000000-04aa13977839f7430e87
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0006-0921000000-3ee04ebbc6ba044f6e25
GC-MS Spectrum - GC-EI-TOF	GC-MS	splash10-0a4l-1942000000-14e4da43f05418868f3d
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	LC-MS/MS	splash10-00di-0900000000-5fc858fcdd858768270f
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	LC-MS/MS	splash10-00di-3900000000-05f9fa1a8cebedcf52c9
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	LC-MS/MS	splash10-01bc-9200000000-169ad1809ba2a4accf08
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	LC-MS/MS	splash10-0006-0900000000-d6d7f1809f1779d278b3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	LC-MS/MS	splash10-0udi-2900000000-d099d157b6253af681d3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	LC-MS/MS	splash10-0006-9100000000-96900edd4f6aa1f2c3b9
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	LC-MS/MS	splash10-0006-9000000000-511684503214f5c46668
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	LC-MS/MS	splash10-0006-9000000000-8daa85624d5a46018858
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-0006-0900000000-d6d7f1809f1779d278b3
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-0udi-2900000000-d099d157b6253af681d3
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-0006-9100000000-96900edd4f6aa1f2c3b9
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-0006-9000000000-511684503214f5c46668
LC-MS/MS Spectrum - LC-ESI-QQ , negative	LC-MS/MS	splash10-0006-9000000000-8daa85624d5a46018858
LC-MS/MS Spectrum - LC-ESI-IT , negative	LC-MS/MS	splash10-0udi-0900000000-7f8ca4379a27c9d6fad9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fs-3900000000-8f525278a922cf6653b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-9200000000-cc08d737896f9872c117
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-2900000000-d83ca826e8d53d654ebc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9300000000-dfe4e15aa935f7d76162
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-9800000000-e34268b2383f3dc66a0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9000000000-cfa358dae4c791c59fff
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	144.599829	predicted	DarkChem Lite v0.1.0
[M-H]-	144.578329	predicted	DarkChem Lite v0.1.0
[M-H]-	144.507229	predicted	DarkChem Lite v0.1.0
[M-H]-	144.859429	predicted	DarkChem Lite v0.1.0
[M-H]-	137.14284	predicted	DeepCCS 1.0 (2019)
[M+H]+	145.075729	predicted	DarkChem Lite v0.1.0
[M+H]+	144.917229	predicted	DarkChem Lite v0.1.0
[M+H]+	144.865729	predicted	DarkChem Lite v0.1.0
[M+H]+	144.764629	predicted	DarkChem Lite v0.1.0
[M+H]+	139.53839	predicted	DeepCCS 1.0 (2019)
[M+Na]+	144.614729	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.608129	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.497029	predicted	DarkChem Lite v0.1.0
[M+Na]+	144.410029	predicted	DarkChem Lite v0.1.0
[M+Na]+	146.50543	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0000840
KEGG Compound: C07588
ChemSpider: 9835
BindingDB: 50328021
ChEBI: 9008
ChEMBL: CHEMBL586
ZINC: ZINC000000125017
Wikipedia: Salicyluric_acid

Predicted Properties

Property	Value	Source
Water Solubility	1.04 mg/mL	ALOGPS
logP	0.68	ALOGPS
logP	0.87	Chemaxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.27	Chemaxon
pKa (Strongest Basic)	-1.9	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	86.63 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	48.1 m³·mol^-1	Chemaxon
Polarizability	18.4 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Salicyluric acid

Structure for Salicyluric acid

Collision Cross Sections (CCS)