RefMet Compound Details

RefMet ID	RM0118450
MW structure	69272 (View MW Metabolite Database details)
RefMet name	Cuauhtemone
Systematic name	(4aR,5S,6R,8aR)-5,6-dihydroxy-3-isopropylidene-5,8a-dimethyl-decalin-2-one
SMILES	CC(=C1C[C@@H]2[C@](C)(CC[C@H]([C@@]2(C)O)O)CC1=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	252.172545 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H24O3	View other entries in RefMet with this formula
InChI	InChI=1S/C15H24O3/c1-9(2)10-7-12-14(3,8-11(10)16)6-5-13(17)15(12,4)18/h12-13,17-18H,5-8H2,1-4H3/t12-,13-,14-,15+/m1/s1
InChIKey	JYWBCQDZTOFWOI-TUVASFSCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	C15 isoprenoids
Pubchem CID	442357
ChEBI ID	3935
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)