RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128855
RefMet name	Lasiodine A
Systematic name	[(1S,2R)-2-[[2-[[(2R,3S)-2-(dimethylamino)-3-hydroxy-3-phenyl-propanoyl]amino]-3-methyl-but-2-enoyl]amino]-3-[[(Z)-2-(4-hydroxyphenyl)vinyl]amino]-3-oxo-1-phenyl-propyl] (2S)-3-methyl-2-(methylamino)butanoate
Synonyms	PubChem Synonyms
Exact mass	699.363199 (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	C39H49N5O7	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70349 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C39H49N5O7/c1-24(2)30(42-38(49)33(44(6)7)34(46)27-14-10-8-11-15-27)37(48)43-32(36(47)41-23-22-26-18-20-29(45)21-19-26)35( 28-16-12-9-13-17-28)51-39(50)31(40-5)25(3)4/h8-23,25,31-35,40,45-46H,1-7H3,(H,41,47)(H,42,49)(H,43,48)/b23-22-/t31-,32+,33+,34-,35 -/m0/s1
InChIKey	HXLYZPGZSZWTSW-ISFPBDNKSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(=C(C(=O)N[C@H]([C@H](c1ccccc1)OC(=O)[C@H](C(C)C)NC)C(=O)N/C=C\c1ccc(cc1)O)NC(=O)[C@@H]([C@H](c1ccccc1)O)N(C)C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Lasiodine A in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Lasiodine A
External Links
Pubchem CID	5281591
ChEBI ID	6383
KEGG ID	C10008
EPA CompTox	DTXCID301321377
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)