(1S,3S,4R,5S)-1,3-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy]-4,5-Dihydroxy-Cyclohexane-1-Carboxylate; 2-Hydroxyethyl-Trimethyl-Ammonium
[CAS# 100018-95-9]

Identification

• Name: (1S,3S,4R,5S)-1,3-Bis[[(E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoyl]Oxy]-4,5-Dihydroxy-Cyclohexane-1-Carboxylate; 2-Hydroxyethyl-Trimethyl-Ammonium
• Synonyms: choline (1α,3α,4α,5β)-1,3-bis[3,4-dihydroxycinnamoyloxy]-4,5-dihydroxycyclohexanecarboxylate
• Molecular Formula: C₃₀H₃₇NO₁₃
• Molecular Weight: 619.61
• CAS Registry Number: 100018-95-9
• EINECS: 309-100-1
• SMILES: O[C@H]3C[C@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]3O)C([O-])=O.C[N+](C)(C)CCO
• InChI: 1S/C25H24O12.C5H14NO/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14;1-6(2,3)4-5-7/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35);7H,4-5H2,1-3H3/q;+1/p-1/b7-3+,8-4+;/t19-,20-,23+,25-;/m0./s1
• InChIKey: VZXZTUWADHFXJX-BDGHEXDKSA-M

Properties

• Refractive index: (Cal.)