PhytoHub: Showing entry for Salicylic acid

Salicylic acid

Identification

PhytoHub ID

PHUB000312

Name

Salicylic acid

Systematic Name

Not Available

Synonyms

2-Hydroxybenzoic acid
o-Hydroxybenzoic acid

CAS Number

Not Available

Average Mass

138.122

Monoisotopic Mass

138.031694053

Chemical Formula

C₇H₆O₃

IUPAC Name

2-hydroxybenzoic acid

InChI Key

YGSDEFSMJLZEOE-UHFFFAOYSA-N

InChI Identifier

InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

SMILES

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

Structure

Similar Structures

Calculated Properties

Solubility (ALOGPS): 1.13e+01 g/l
LogS (ALOGPS): -1.09
LogP (ALOGPS): 1.96
Hydrogen Acceptors: 3
Hydrogen Donors: 2
Rotatable Bond Count: 1
Polar Surface Area: 57.53
Refractivity: 35.2951
Polarizability: 12.818982872075638
Formal Charge: 0
Physiological Charge: -1
pKa (strongest basic): -6.285929432184691
pKa (strongest acidic): 2.7897391795725692
Number of Rings: 1
Rule of Five: Yes
Bioavailability: Yes
Ghose Filter: No
Veber's Rule: No
MDDR-like Rule: No

Taxonomy as Food Phytochemical

Family: Polyphenols
Class: Phenolic acids
Sub-class: Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name: Organic compounds
Class: Benzene and substituted derivatives
Super-class: Benzenoids
Sub-class: Benzoic acids and derivatives
Direct Parent Name: Salicylic acids
Alternative Parent Names: ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organooxygen compounds", "Vinylogous acids"]
External Descriptor Annotations: ["monohydroxybenzoic acid"]
Substituent Names: ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Benzoic acid", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Salicylic acid", "Vinylogous acid"]

Spectra from Phytohub

Spectrum Type	Instrument Type	Technology	Ion Mode	Collision Energy	View
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	EI-B	instrument=HITACHI M-80A	positive	Not Available	View Spectrum
GC-MS	GC-MS	Not Available	Not Available	Not Available	View Spectrum
GC-MS	GC-EI-TOF	instrument=Leco Pegasus IV	positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, Ionization energy 70 eV fully TMS-derivatized (structure: C[Si](C)(C)OC(=O)C1=CC=CC=C1O[Si](C)(C)C)	Positive	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
Predicted GC-MS	GC-MS	Predicted by CFMID-EI, energy0	Ei	Not Available	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Negative	10V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Negative	25V	View Spectrum
LC-MS/MS	Quattro_QQQ	delivery=Flow_Injection analyzer=Triple_Quad	Negative	40V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	10V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	20V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	30V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	40V	View Spectrum
LC-MS/MS	LC-ESI-QQ (API3000, Applied Biosystems)	Not Available	Negative	50V	View Spectrum
LC-MS/MS	ESI-TOF	Not Available	Negative	V	View Spectrum
LC-MS/MS	ESI-TOF	Not Available	Negative	10V	View Spectrum
LC-MS/MS	ESI-TOF	From Sumner Library	Negative	V	View Spectrum
LC-MS/MS	ESI-TOF	From Sumner Library	Negative	10V	View Spectrum
LC-MS/MS	DI-ESI-qTof	From GNPS Library	Positive	V	View Spectrum
LC-MS/MS	LC-ESI-QFT	instrument=Q Exactive Plus Orbitrap Thermo Scientific	negative	V	View Spectrum
LC-MS/MS	LC-ESI-QFT	instrument=Q Exactive Plus Orbitrap Thermo Scientific	negative	V	View Spectrum
LC-MS/MS	LC-ESI-QFT	instrument=Q Exactive Plus Orbitrap Thermo Scientific	negative	V	View Spectrum
LC-MS/MS	LC-ESI-QFT	instrument=Q Exactive Plus Orbitrap Thermo Scientific	negative	V	View Spectrum
LC-MS/MS	LC-ESI-QFT	instrument=Q Exactive Plus Orbitrap Thermo Scientific	negative	V	View Spectrum
LC-MS/MS	LC-ESI-QFT	instrument=Q Exactive Plus Orbitrap Thermo Scientific	negative	V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Positive	40V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	10V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	20V	View Spectrum
Predicted LC-MS/MS	Not Available	Predicted by CFM-ID	Negative	40V	View Spectrum

Food Sources

	Name	Group
	American cranberry	Fruit, Berries	Publications	Show

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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Showing entry for Salicylic acid