RefMet Compound Details

RefMet ID	RM0139330
MW structure	87140 (View MW Metabolite Database details)
RefMet name	Pro-Val-Asn-Phe
Systematic name	L-Prolyl-L-valyl-L-asparaginyl-L-phenylalanine
SMILES	CC(C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@@H]1CCCN1   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	475.243085 (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	C23H33N5O6	View other entries in RefMet with this formula
InChI	InChI=1S/C23H33N5O6/c1-13(2)19(28-20(30)15-9-6-10-25-15)22(32)26-16(12-18(24)29)21(31)27-17(23(33)34)11-14-7-4-3-5-8-14/h3-5,7-8,1 3,15-17,19,25H,6,9-12H2,1-2H3,(H2,24,29)(H,26,32)(H,27,31)(H,28,30)(H,33,34)/t15-,16-,17-,19-/m0/s1
InChIKey	NWUIBMXICBBZQQ-DWRORGKVSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Oligopeptides
Pubchem CID	10162557
ChEBI ID	157907
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)