Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69064
Common Name:	Apodine
Systematic Name:	8-(hydroxymethyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
RefMet Name:	Apodine
Synonyms:	C09034; AC1L9C1W [PubChem Synonyms]
Exact Mass:	366.1580 (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:	C21H22N2O4
InChIKey:	SXLKMYFJLWDXFU-IGYPZXGCSA-N
ClassyFire superclass:	Alkaloids and derivatives [C0000279]
ClassyFire class:	Aspidospermatan-type alkaloids [C0002755]
ClassyFire subclass:	Aspidospermatan-type alkaloids [C0002755]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
SMILES:	COC(=O)C1=C2[C@]3(CCN4CCC5[C@](C1)(CC(=O)O5)[C@@H]34)c1ccccc1N2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701289
KEGG ID:	C09034
EPA CompTox DB:	DTXCID601320116
Plant Metabolite Hub(Pmhub):	MS000020396

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