Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68462
Common Name:	Amalorin
Systematic Name:	(5R,5aR,8aR)-5-(7-methoxy-1,3-benzodioxol-5-yl)-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one
RefMet Name:	Amalorin
Synonyms:	11-Hydroxycanthin-6-one; C09212; AC1L7M1T; MLS000574959 [PubChem Synonyms]
Exact Mass:	236.0586 (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:	C14H8N2O2
InChIKey:	IZNXKZBIIFOWPU-UHFFFAOYSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Indolonaphthyridine alkaloids [C0003805]
ClassyFire subclass:	Indolonaphthyridine alkaloids [C0003805]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	c1cc2c(c3cc[nH]c4ccc(=O)n2c34)c(=O)c1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	337601
CHEBI ID:	165177
KEGG ID:	C09212
Plant Metabolite Hub(Pmhub):	MS000021324

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