Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52900
Common Name:	Absinthin
Systematic Name:	(1R,2R,5S,8S,9S,12S,13R,14S,15S,16R,17S,20S,21S,24S)-12,17-dihydroxy-3,8,12,17,21,25-hexamethyl-6,23-dioxaheptacyclo[13.9.2.0(1,16).0(2,14).0(4,13).0(5,9).0(20,24)]hexacosa-3,25-diene-7,22-dione
RefMet Name:	Absinthin
Synonyms:	(+)-absinthin; Absinthin; Absynthin [PubChem Synonyms]
Exact Mass:	496.2825 (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:	C30H40O6
InChIKey:	PZHWYURJZAPXAN-ILOFNVQHSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC1=C[C@@H]2[C@H]3[C@H](C(=C4[C@@H]3[C@](C)(CC[C@H]3[C@H](C)C(=O)O[C@H]43)O)C)[C@]31[C@@H]2[C@](C)(CC[C@H]1[C@H](C)C(=O)O[C@H]31)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442138
CHEBI ID:	2366
HMDB ID:	HMDB0035742
KEGG ID:	C09286
Plant Metabolite Hub(Pmhub):	MS000020590

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