RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013352
RefMet name	Pepsinostreptin
Systematic name	(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methyl-heptanoic acid
Synonyms	PubChem Synonyms
Exact mass	671.446929 (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	C33H61N5O9	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70688 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C33H61N5O9/c1-16(2)12-22(36-32(46)28(18(5)6)38-33(47)29(19(7)8)37-30(44)20(9)10)24(39)14-26(41)34-21(11)31(45)35-23(13-17 (3)4)25(40)15-27(42)43/h16-25,28-29,39-40H,12-15H2,1-11H3,(H,34,41)(H,35,45)(H,36,46)(H,37,44)(H,38,47)(H,42,43)/t21-,22-,23-,24-, 25-,28-,29-/m0/s1
InChIKey	QNPQJKICJQEMBY-DAOOESDTSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)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	Oligopeptides
Distribution of Pepsinostreptin 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 Pepsinostreptin
External Links
Pubchem CID	5462499
ChEBI ID	7988
KEGG ID	C11610
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)