Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69103
Common 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
RefMet Name:	Inumakilactone A glycoside
Synonyms:	AC1L9C5Q; C09114 [PubChem Synonyms]
Exact Mass:	526.1686 (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-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C24H30O13
InChIKey:	QGWDZDZECYBAPW-JPCXLQTBSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthopyrans [C0001640]
ClassyFire subclass:	Naphthopyrans [C0001640]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
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
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701307
KEGG ID:	C09114
EPA CompTox DB:	DTXCID30964227
Plant Metabolite Hub(Pmhub):	MS000020463

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y