RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136612
RefMet name	Ochratoxin A
Systematic name	(2S)-2-{[(3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-7-yl]formamido}-3-phenylpropanoic acid
Synonyms	PubChem Synonyms
Exact mass	403.082267 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H18ClNO6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43813 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1 H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
InChIKey	RWQKHEORZBHNRI-BMIGLBTASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Polyketides
Main Class	Coumarins
Sub Class	Isocoumarins
Distribution of Ochratoxin A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Ochratoxin A
External Links
Pubchem CID	442530
ChEBI ID	7719
KEGG ID	C09955
HMDB ID	HMDB0029399
Chemspider ID	390954
EPA CompTox	DTXCID30209084
NPAtlas DB	NP016066
Spectral data for Ochratoxin A standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)