Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	156528
Common Name:	Tutin
Systematic Name:	(1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
RefMet Name:	Tutin
Synonyms:	[PubChem Synonyms]
Exact Mass:	294.1103 (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:	C15H18O6
InChIKey:	CCAZWUJBLXKBAY-ULZPOIKGSA-N
LIPID MAPS Category:	Prenol Lipids [PR]
LIPID MAPS mainclass:	Isoprenoids [PR01]
LIPID MAPS subclass:	C15 isoprenoids (sesquiterpenes) [PR0103]
LIPID MAPS level4class:	Picrotoxane sesquiterpenoids [PR010354]
MoNA MS spectra:	View MS spectra
SMILES:	C=C(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@H]([C@@]1(C)[C@@]3(CO3)[C@H]3[C@@H]([C@@]21O)O3)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	75729
LIPID MAPS ID:	LMPR0103540004
Plant Metabolite Hub(Pmhub):	MS000020835

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