RefMet Compound Details

MW structure	78627 (View MW Metabolite Database details)
RefMet name	Lipomycin
Systematic name	3-[(4E)-4-[(2E,4E,6E,8E,10E)-13-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-10,12,14-trimethylpentadeca-2,4,6,8,10-pentaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid
SMILES	CC(C)C(C(C)/C=C(\C)/C=C/C=C/C=C/C=C/C(=O)C1=C(C(CCC(=O)O)N(C)C1=O)O)O[C@H]1C[C@@H]([C@@H]([C@@H](C)O1)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	587.309434 (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	C32H45NO9	View other entries in RefMet with this formula
InChI	InChI=1S/C32H45NO9/c1-19(2)31(42-27-18-25(35)29(38)22(5)41-27)21(4)17-20(3)13-11-9-7-8-10-12-14-24(34)28-30(39)23(15-16-26(36)37)3 3(6)32(28)40/h7-14,17,19,21-23,25,27,29,31,35,38-39H,15-16,18H2,1-6H3,(H,36,37)/b9-7+,10-8+,13-11+,14-12+,20-17+/t21?,22-,23?,25+, 27+,29-,31?/m1/s1
InChIKey	ALLWPCYJUTZQBK-JGYQNBBASA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Polyketides
Main Class	Polyenes
Sub Class	Polyenes
Pubchem CID	54723870
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)