Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67921
Common Name:	Heteratisine
Systematic Name:	(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
RefMet Name:	Heteratisine
Synonyms:	AC1L2K0J; SureCN3132559; C08686 [PubChem Synonyms]
Exact Mass:	391.2359 (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:	C22H33NO5
InChIKey:	YPSAOPXJHSESSR-BRFWGKJWSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolidines [C0003787]
ClassyFire subclass:	Quinolidines [C0003787]
ClassyFire direct parent:	Aliphatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C[C@@]12CC[C@H](OC)[C@@]34C1[C@H](O)[C@@H](C3N(C2)CC)[C@@]1(O)CC[C@H]2C[C@@H]4C1C(=O)O2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	118701059
CHEBI ID:	5684
KEGG ID:	C08686
Plant Metabolite Hub(Pmhub):	MS000020113

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