RefMet Compound Details

MW structure	34702 (View MW Metabolite Database details)
RefMet name	Ecdysone palmitate
Systematic name	(22R)-2beta,14,22,25-tetrahydroxy-6-oxo-5beta-cholest-7-en-3beta-yl hexadecanoate
SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@H](CC[C@@]34O)[C@H](C)[C@@H](CCC(C)(C)O)O)[C@@] 2(C)C[C@@H]1O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	702.543455 (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	C43H74O7	View other entries in RefMet with this formula
InChI	InChI=1S/C43H74O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-39(47)50-38-28-34-36(45)27-33-32(41(34,5)29-37(38)46)21-25-42(6)31(22- 26-43(33,42)49)30(2)35(44)23-24-40(3,4)48/h27,30-32,34-35,37-38,44,46,48-49H,7-26,28-29H2,1-6H3/t30-,31+,32?,34-,35+,37-,38+,41+,4 2+,43+/m0/s1
InChIKey	GLFFUXFTPFZULM-AQHFZAGCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterol esters
Sub Class	Chol. esters (Cholesterol esters)
Pubchem CID	439785
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)