RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137333
RefMet name	IAARh123
Systematic name	[6-amino-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-(4-azido-2-hydroxy-3-iodanyl-benzoyl)ammonium
Synonyms	PubChem Synonyms
Exact mass	630.043249 (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	C28H19IN5O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69971 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H18IN5O5/c1-38-28(37)17-5-3-2-4-16(17)24-18-8-6-14(30)12-22(18)39-23-13-15(7-9-19(23)24)32-27(36)20-10-11-21(33-34-31) 25(29)26(20)35/h2-13,35H,30H2,1H3/p+1/b32-15+/i29-2
InChIKey	WSXCGDISGGLKTB-GQBCAZQESA-O	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	COC(=O)c1ccccc1c1c2ccc(cc2oc2c/c(=[NH+]/C(=O)c3ccc(c(c3O)[125I])N=[N+]=[N-])/ccc12)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzopyrans
Sub Class	1-benzopyrans
Distribution of IAARh123 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 IAARh123
External Links
Pubchem CID	656577
ChEBI ID	5845
KEGG ID	C11599
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)