N-[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]-O-Phosphono-L-Tyrosyl-L-alpha-Glutamyl-L-alpha-Glutamyl-L-Isoleucyl-L-Glutamic Acid
[CAS# 507471-72-9]

Identification

• Name: N-[(2E)-3-(3,4-Dihydroxyphenyl)-2-Propenoyl]-O-Phosphono-L-Tyrosyl-L-alpha-Glutamyl-L-alpha-Glutamyl-L-Isoleucyl-L-Glutamic Acid
• Synonyms: Caffeic acid-pYEEIE; N-[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-O-phosphono-L-tyrosyl-L-a-glutamyl-L-a-glutamyl-L-isoleucyl-L-glutamic acid
• Molecular Formula: C₃₉H₅₀N₅O₁₉P
• Molecular Weight: 923.81
• CAS Registry Number: 507471-72-9
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)/C=C/C2=CC(=C(C=C2)O)O
• InChI: 1S/C39H50N5O19P/c1-3-20(2)34(38(57)43-26(39(58)59)12-17-33(52)53)44-36(55)25(11-16-32(50)51)41-35(54)24(10-15-31(48)49)42-37(56)27(18-21-4-8-23(9-5-21)63-64(60,61)62)40-30(47)14-7-22-6-13-28(45)29(46)19-22/h4-9,13-14,19-20,24-27,34,45-46H,3,10-12,15-18H2,1-2H3,(H,40,47)(H,41,54)(H,42,56)(H,43,57)(H,44,55)(H,48,49)(H,50,51)(H,52,53)(H,58,59)(H2,60,61,62)/b14-7+/t20?,24-,25-,26-,27-,34-/m0/s1
• InChIKey: OLKLXQPYJYPETQ-GYHHIBSGSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Refractive index: 1.618 (Cal.)