Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52976
Common Name:	Artabsin
Systematic Name:	(3S,3aS,6S,9bS)-6-hydroxy-3,6,9-trimethyl-3a,4,5,6,8,9b-hexahydroazuleno[4,5-b]furan-2(3H)-one
RefMet Name:	Artabsin
Synonyms:	3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethyl-(3S-(3alpha,3aalpha,6beta,9bbeta))-azuleno(4,5-b)furan-2(3H)-one; Artabsin [PubChem Synonyms]
Exact Mass:	248.1412 (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:	C15H20O3
InChIKey:	BXBCLQRTBGRRDB-MJVIGCOGSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Lactones [C0000050]
ClassyFire subclass:	Gamma butyrolactones [C0001245]
ClassyFire direct parent:	Gamma butyrolactones [C0001245]
SMILES:	CC1=C2C(=CC1)[C@](C)(CC[C@H]1[C@H](C)C(=O)O[C@H]21)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442146
CHEBI ID:	2848
HMDB ID:	HMDB0036641
Plant Metabolite Hub(Pmhub):	MS000020604

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