Trans-4-O-Beta-D-Glucopyranosylferulic Acid

HCID 13916049CAS 537-98-4

基本情報

標準SMILES: COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: IEMIRSXOYFWPFD-BJGSYIFTSA-N
分子式: C16H20O9
平均分子量: 356.32 g/mol

概要

4-O-beta-D-glucosyl-trans-ferulic acid is a methoxyycinnamic acid that is ferulic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. It has a role as a plant metabolite. It is a beta-D-glucoside, a monomethoxybenzene, a methoxycinnamic acid and a monosaccharide derivative. It is functionally related to a trans-ferulic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-ferulate.

名称と識別子

優先名称: Trans-4-O-Beta-D-Glucopyranosylferulic Acid
IUPAC: (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

名称と別名

(E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid(E)-3-(3-methoxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-enoic acidRefChem:1100242Trans-4-O-Beta-D-Glucopyranosylferulic AcidLavandoside117405-51-32-Propenoic acid, 3-[4-(beta-D-glucopyranosyloxy)-3-methoxyphenyl]-, (2E)-(2E)-3-[4-(beta-D-Glucopyranosyloxy)-3-methoxyphenyl]-2-propenoic acid(E)-4-Hydroxy-3-methoxycinnamic acid 4-O-|A-D-glucopyranoside(E)-4-Hydroxy-3-methoxycinnamic acid 4-O-beta-D-glucopyranoside(E)-ferulic acid 4-O-beta-D-glucosideFerulic acid 4-glucoside

名称をさらに表示

orb2278571orb3054652CHEMBL3403684CHEBI:139435(E)-3-[3-methoxy-4-[(2Strans-Ferulic acid-4-beta-glucosideMFCD30537612HY-W047187

データベース識別子

CAS: 537-98-4
PubChem CID: 13916049
ChEMBL: CHEMBL3403684
ChEBI: CHEBI:139435
Nikkaji: J1.683.941H、J752.924D

物性

構造計算による物性

XLogP: -1.1
極性表面積: 146 Å²
水素結合供与体数: 5
水素結合受容体数: 9
回転可能結合数: 6
重原子数: 25
形式電荷: 0
複雑度: 469