RefMet Compound Details

MW structure	30555 (View MW Metabolite Database details)
RefMet name	Scyphostatin A
Systematic name	(2E,4E,6E,8E,10R,12S,14E,16R)-N-[(2S)-1-hydroxy-3-[(1S,2S,6S)-2-hydroxy-3-oxo-7-oxabicyclo[4.1.0]hept-4-en-2-yl]propan-2-yl]-10,12,14,16-tetramethyloctadeca-2,4,6,8,14-pentaenamide
SMILES	CC[C@@H](C)/C=C(\C)/C[C@@H](C)C[C@@H](C)/C=C/C=C/C=C/C=C/C(=O)N[C@@H](C[C@]1(C(=O)C=C[C@H]2[C@@H]1O2)O)CO   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	511.329774 (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	C31H45NO5	View other entries in RefMet with this formula
InChI	InChI=1S/C31H45NO5/c1-6-22(2)17-24(4)19-25(5)18-23(3)13-11-9-7-8-10-12-14-29(35)32-26(21-33)20-31(36)28(34)16-15-27-30(31)37-27/h7 -17,22-23,25-27,30,33,36H,6,18-21H2,1-5H3,(H,32,35)/b9-7+,10-8+,13-11+,14-12+,24-17+/t22-,23+,25+,26+,27+,30+,31-/m1/s1
InChIKey	CCAHAWZXHIPJRB-NAKAOWIOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sphingolipids
Main Class	Sphingoid bases
Sub Class	Sphingoid base analogs
Pubchem CID	42608377
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)