RefMet Compound Details

MW structure	52708 (View MW Metabolite Database details)
RefMet name	Victorin C
Systematic name	(2S,3S,9S)-3-{[(2S,3R)-6-amino-2-({(2S)-5,5-dichloro-2-[(dihydroxyacetyl)amino]-4-methylpentanoyl}amino)-3-hydroxyhexanoyl]amino}-6-(chloromethylene)-12-hydroxy-2-isopropyl-4,7,11-trioxo-2,3,4,5,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[k][1,5,8]oxadiazacyclododecine-9-carboxylic acid
SMILES	CC(C)[C@H]1[C@@H](C(=O)N/C(=C/Cl)/C(=O)N[C@@H](CC2=C(CC(C2=O)O)O1)C(=O)O)NC(=O)[C@H]([C@@H](CCCN)O)NC(=O)[C@H] (CC(C)C(Cl)Cl)NC(=O)C(O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	814.211019 (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	C31H45Cl3N6O13	View other entries in RefMet with this formula
InChI	InChI=1S/C31H45Cl3N6O13/c1-11(2)23-21(28(47)38-16(10-32)26(45)37-15(30(49)50)8-13-19(53-23)9-18(42)22(13)43)40-27(46)20(17(41)5-4- 6-35)39-25(44)14(7-12(3)24(33)34)36-29(48)31(51)52/h10-12,14-15,17-18,20-21,23-24,31,41-42,51-52H,4-9,35H2,1-3H3,(H,36,48)(H,37,45 )(H,38,47)(H,39,44)(H,40,46)(H,49,50)/b16-10+/t12?,14-,15-,17+,18?,20-,21-,23-/m0/s1
InChIKey	LMRCOCQPONDBMR-NLTLFHTOSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Pubchem CID	21549934
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)