Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	68188
Common Name:	Sergeolide
Systematic Name:	2-(2,4-dichlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
RefMet Name:	Sergeolide
Synonyms:	New quassinoid sergeolide; NSC 344025; BRN 4621448 [PubChem Synonyms]
Exact Mass:	504.1632 (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:	C25H28O11
InChIKey:	ZZKFDOQILIXHHH-OKNMSMBGSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	C[C@@H]1C2=CC(=O)OC2=C[C@@]2(C)[C@H]1C[C@@H]1[C@]34CO[C@@]([C@@H]4[C@H](C(=O)O1)OC(=O)C)([C@H]([C@@H]([C@H]23)O)O)C(=O)OC
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	134025
KEGG ID:	C08782
Plant Metabolite Hub(Pmhub):	MS000020187

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