Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69109
Common Name:	Mascaroside
Systematic Name:	(4aS,8S,8aS)-8-[(3S)-3-hydroxy-3-methyl-pent-4-enyl]-4,4,8a-trimethyl-7-methylene-decalin-2-one
RefMet Name:	Mascaroside
Synonyms:	C09132; AC1L9C6H [PubChem Synonyms]
Exact Mass:	524.2258 (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:	C26H36O11
InChIKey:	SJBDVPKAXKLGPV-UKNYEQEFSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Naphthofurans [C0001634]
ClassyFire subclass:	Naphthofurans [C0001634]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	C[C@@]12CC(=O)c3c(cco3)[C@H]1CC[C@@]13C[C@@H](C[C@@H]([C@@H]21)O)[C@@](CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)([C@@H]3O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442057
HMDB ID:	HMDB0035603
KEGG ID:	C09132
EPA CompTox DB:	DTXCID60964230
Plant Metabolite Hub(Pmhub):	MS000020479

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