Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69067
Common Name:	Auricularine
Systematic Name:	8-(hydroxymethyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
RefMet Name:	Auricularine
Synonyms:	C09043; AC1L9C25 [PubChem Synonyms]
Exact Mass:	494.3409 (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:	C33H42N4
InChIKey:	RTHNIWHULJBNTJ-BXFVMDGOSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Pyrroloindoles [C0001733]
ClassyFire direct parent:	Pyrroloindoles [C0001733]
SMILES:	CC1=C[C@H]2[C@@H]([C@@H](c3c(CCN(C)C)c4ccccc4[nH]3)[C@@]34CCN(C)[C@]24Nc2ccccc32)C(C)(C)C1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	441990
CHEBI ID:	2927
KEGG ID:	C09043
EPA CompTox DB:	DTXCID70964206
Plant Metabolite Hub(Pmhub):	MS000020403

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