RefMet Compound Details

MW structure	5757 (View MW Metabolite Database details)
RefMet name	Crasseride 2a
Systematic name	1-O-(1'S,2'S,3'R,4'R,5'S-tetrahydroxycyclopentyl)-2-(9-methylpentadecanoyl)-3-(10-methyl-hexadecanyl)-sn-glycerol
SMILES	CCCCCCC(C)CCCCCCCCCOC[C@@H](CO[C@@H]1C([C@H]([C@H](C1O)O)O)O)OC(=O)CCCCCCCC(C)CCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	700.585320 (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	C41H80O8	View other entries in RefMet with this formula
InChI	InChI=1S/C41H80O8/c1-5-7-9-19-25-33(3)27-21-15-12-11-13-18-24-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-23-17-14 -16-22-28-34(4)26-20-10-8-6-2/h33-35,37-41,43-46H,5-32H2,1-4H3/t33?,34?,35-,37-,38+,39?,40?,41+/m0/s1
InChIKey	ODUONVVMXIWFRQ-XXHAKUADSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Glycerolipids
Main Class	Diradylglycerols
Sub Class	Other GL
Pubchem CID	42607370
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)