RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0137270
RefMet name	Inumakilactone A glycoside
Systematic name	methyl (1S,4aS,5aS,6R,10aS)-5',6'-dimethoxy-1-methyl-2'-oxo-spiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-indoline]-4-carboxylate
Synonyms	PubChem Synonyms
Exact mass	526.168641 (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	C24H30O13	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69103 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H30O13/c1-6(32-20-12(29)11(28)10(27)7(5-25)33-20)17-24-8(4-9(26)34-17)22(2)15-13(19(24)37-24)36-21(31)23(15,3)16(30)14 -18(22)35-14/h4,6-7,10-20,25,27-30H,5H2,1-3H3/t6-,7+,10+,11-,12+,13-,14+,15+,16-,17?,18+,19?,20+,22+,23+,24+/m0/s1
InChIKey	QGWDZDZECYBAPW-JPCXLQTBSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](C1[C@]23C(=CC(=O)O1)[C@]1(C)[C@H]4[C@@H](C2O3)OC(=O)[C@@]4(C)[C@H]([C@@H]2[C@H]1O2)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Naphthopyrans
Sub Class	Naphthopyrans
Distribution of Inumakilactone A glycoside 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 Inumakilactone A glycoside
External Links
Pubchem CID	118701307
ChEBI ID	5944
KEGG ID	C09114
EPA CompTox	DTXCID30964227
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)