RefMet Compound Details

MW structure	30534 (View MW Metabolite Database details)
RefMet name	Rhizochalinin D
Systematic name	(2R,3R,28R,29R)-2,29-diamino-3-hydroxy-28-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-12-one
SMILES	C[C@H]([C@@H](CCCCCCCCC(=O)CCCCCCCCCCCCCC[C@H]([C@@H](C)N)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)N   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	646.513219 (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	C35H70N2O8	View other entries in RefMet with this formula
InChI	InChI=1S/C35H70N2O8/c1-26(36)29(40)23-19-15-12-11-14-18-22-28(39)21-17-13-9-7-5-3-4-6-8-10-16-20-24-30(27(2)37)44-35-34(43)33(42)3 2(41)31(25-38)45-35/h26-27,29-35,38,40-43H,3-25,36-37H2,1-2H3/t26-,27-,29-,30-,31-,32?,33?,34?,35-/m1/s1
InChIKey	ZOLNKPLWFFLILG-SWPKKLKXSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Pubchem CID	42608368
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)