RefMet Compound Details

MW structure	87217 (View MW Metabolite Database details)
RefMet name	Cortolone-3-glucuronide
Systematic name	(2S,3S,4S,5R,6R)-6-{[14-(1,2-dihydroxyethyl)-14-hydroxy-2,15-dimethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES	C[C@]12CC[C@H](C[C@@H]1CC[C@H]1[C@@H]3CC[C@]([C@H](CO)O)([C@@]3(C)CC(=O)[C@H]21)O)O[C@H]1[C@@H]([C@H]([C@@H]([ C@@H](C(=O)O)O1)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	542.272715 (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	C27H42O11	View other entries in RefMet with this formula
InChI	InChI=1S/C27H42O11/c1-25-7-5-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)9-12(25)3-4-14-15-6-8-27(36,17(30)11-28)26(15,2)10-16(29 )18(14)25/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35)/t12-,13+,14-,15-,17-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1
InChIKey	INMJYSGZRBTEOR-LJXUKTIOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Steroids
Sub Class	C21 Steroids
Pubchem CID	15160317
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)