Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	69272
Common Name:	Cuauhtemone
Systematic Name:	(4aR,5S,6R,8aR)-5,6-dihydroxy-3-isopropylidene-5,8a-dimethyl-decalin-2-one
RefMet Name:	Cuauhtemone
Synonyms:	C09645; AC1L9CO2; MolPort-005-945-144; ZINC04098250; NP-008379 [PubChem Synonyms]
Exact Mass:	252.1725 (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:	C15H24O3
InChIKey:	JYWBCQDZTOFWOI-TUVASFSCSA-N
ClassyFire superclass:	Lipids and lipid-like molecules [C0000012]
SMILES:	CC(=C1C[C@@H]2[C@](C)(CC[C@H]([C@@]2(C)O)O)CC1=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	442357
KEGG ID:	C09645
EPA CompTox DB:	DTXCID20964296
Plant Metabolite Hub(Pmhub):	MS000020899

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