Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69104
Common Name:	Isodomedin
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:	Isodomedin
Synonyms:	AC1L9C5T; C09115 [PubChem Synonyms]
Exact Mass:	392.2199 (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:	C22H32O6
InChIKey:	DHKJGTMHEVCMKJ-NWWLGSBGSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C=C1[C@@H]2CC[C@H]3[C@@]4(C)[C@H](C[C@H]([C@@]3(C1=O)[C@@H]2O)O)C(C)(C)[C@H](C[C@@H]4O)OC(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442045
KEGG ID:	C09115
Plant Metabolite Hub(Pmhub):	MS000020464

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