Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69729
Common Name:	Horhammericine
Systematic Name:	(1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
RefMet Name:	Horhammericine
Synonyms:	AC1L9EIK; C11677 [PubChem Synonyms]
Exact Mass:	368.1736 (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:	C21H24N2O4
InChIKey:	QVNXPWJNUKKMHP-SJSDVCPDSA-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
MoNA MS spectra:	View MS spectra
SMILES:	CC([C@@]12CC(=C3[C@]4(CCN(CC5C1O5)[C@@H]24)c1ccccc1N3)C(=O)OC)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	443358
KEGG ID:	C11677
Plant Metabolite Hub(Pmhub):	MS000022494

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