Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69155
Common Name:	Angustibalin
Systematic Name:	[(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate
RefMet Name:	Angustibalin
Synonyms:	6-O-acetylhelenalin; HELANIN ACETATE; Helenalin acetate; Helenalin 6-acetate [PubChem Synonyms]
Exact Mass:	304.1311 (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:	C17H20O5
InChIKey:	DCNRYQODUSSOKC-HKHYKUHTSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@@H]1C[C@@H]2[C@@H](C(=C)C(=O)O2)[C@@H]([C@@]2(C)[C@H]1C=CC2=O)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:	442142
KEGG ID:	C09293
EPA CompTox DB:	DTXCID90212892
Plant Metabolite Hub(Pmhub):	MS000020597

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