RefMet Compound Details

RefMet ID	RM0138824
MW structure	21376 (View MW Metabolite Database details)
RefMet name	Aflatoxin B1exo-8,9-epoxide-GSH
Systematic name	2-amino-5-[[1-(carboxymethylamino)-3-[[(4R,5S)-4-hydroxy-11-methoxy-16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraen-5-yl]sulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILES	COc1cc2c(C3[C@H]([C@@H](OC3O2)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)c2c1c1CCC(=O)c1c(=O)o2   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	635.142114 (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	C27H29N3O13S	View other entries in RefMet with this formula
InChI	InChI=1S/C27H29N3O13S/c1-40-13-6-14-19(22-18(13)9-2-4-12(31)17(9)25(39)42-22)20-21(35)27(43-26(20)41-14)44-8-11(23(36)29-7-16(33)3 4)30-15(32)5-3-10(28)24(37)38/h6,10-11,20-21,26-27,35H,2-5,7-8,28H2,1H3,(H,29,36)(H,30,32)(H,33,34)(H,37,38)/t10?,11?,20?,21-,26?, 27+/m1/s1
InChIKey	LYDBAPNRLUDIAS-NCQSKUNESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Aflatoxins
Sub Class	Aflatoxins
Pubchem CID	5460816
ChEBI ID	2505
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Aflatoxin B1exo-8,9-epoxide-GSH

Rxn ID	KEGG Reaction	Enzyme
R09409	Aflatoxin B1-exo-8,9-epoxide + Glutathione <=> Aflatoxin B1exo-8,9-epoxide-GSH	glutathione-S-transferase

Table of KEGG human pathways containing Aflatoxin B1exo-8,9-epoxide-GSH

Pathway ID	Human Pathway	# of reactions
hsa00980	Metabolism of xenobiotics by cytochrome P450	1