RefMet Compound Details

RefMet ID	RM0137235
MW structure	68948 (View MW Metabolite Database details)
RefMet name	Isobrucein A
Systematic name	(1S,7R,7aS)-1-[(1R)-2-carboxy-1-methyl-ethyl]-5-[[(1S,4S)-2,2-dimethyl-7-oxabicyclo[2.2.1]heptan-4-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid
SMILES	CC(C)CC(=O)O[C@@H]1C2[C@]34CO[C@@]2([C@H]([C@@H]([C@@H]4[C@]2(C)[C@@H](CC3OC1=O)C(=CC(=O)[C@H]2O)C)O)O)C(=O)OC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	522.210112 (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	C26H34O11	View other entries in RefMet with this formula
InChI	InChI=1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20 (24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14?,16+,17+,18+,19?,20+,21-,24-,25+,26-/m0/s1
InChIKey	NTBOLWMPXFGUHO-VIXZCBGKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Prenol Lipids
Main Class	Isoprenoids
Sub Class	Other Isoprenoids
Pubchem CID	118701219
ChEBI ID	5987
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)