RefMet Compound Details

RefMet name	Plakoside A
Systematic name	(Z,2R)-10-[(1S,2R)-2-decylcyclopropyl]-N-[(2S,3R)-10-[(1S,2R)-2-decylcyclopropyl]-1-[(2R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylbut-2-enoxy)oxan-2-yl]oxy-3-hydroxydecan-2-yl]-2-hydroxydec-5-enamide
SMILES	CC(C)=CCOC1[C@@H](O[C@H](CO)[C@H](O)C1O)OC[C@H](NC(=O)[C@H](O)CC/C=C\CCCC[C@H]1C[C@H]1CCCCCCCCCC)[C@H](O)CCCCC CC[C@H]1C[C@H]1CCCCCCCCCC   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	947.778934 (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	C57H105NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C57H105NO9/c1-5-7-9-11-13-15-20-26-32-45-40-47(45)34-28-22-17-18-24-31-37-51(61)56(64)58-49(43-66-57-55(65-39-38-44(3)4)5 4(63)53(62)52(42-59)67-57)50(60)36-30-25-19-23-29-35-48-41-46(48)33-27-21-16-14-12-10-8-6-2/h18,24,38,45-55,57,59-63H,5-17,19-23,2 5-37,39-43H2,1-4H3,(H,58,64)/b24-18-/t45-,46-,47+,48+,49+,50-,51-,52-,53+,54?,55?,57-/m1/s1
InChIKey	YYLGLAVLOKSOMN-RLBRETAGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Pubchem CID	42608353
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)