基本情報
- CAS
14364-05-7- 標準SMILES
O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1- InChIKey
LJFYQZQUAULRDF-FDGSXQGBSA-N- 分子式
- C15H18O8
- 平均分子量
- 326.3 g/mol
- 単同位体質量
- 326.10016753
概要
4-O-beta-D-glucosyl-trans-4-coumaric acid is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate.
名称と識別子
- 優先名称
- P-Coumaric acid glucoside
- IUPAC
- (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
- 英語名
- p-Coumaric acid beta-glucoside
- 分子式
- C15H18O8
- 分子量
- 326.3
名称と別名
14364-05-7p-coumaric acid glucosideDTXSID101030453RefChem:928442DTXCID301515540Coumaric acid 4-O-glucoside4-O-beta-D-glucosyl-4-coumaric acid117405-49-97ABG62Y8UG4-O-D-Glucopyranosyl-p-coumaric acidUNII-7ABG62Y8UG3-(4-(beta-D-Glucopyranosyloxy)phenyl)-2-propenoic acid
名称をさらに表示
Glucosido-p-coumaric acidp-(Glucosyloxy)cinnamic acidp-Coumaric acid beta-glucosidep-Coumaric acid 4-O-beta-D-glucopyranoside2-Propenoic acid, 3-[4-(β-D-glucopyranosyloxy)phenyl]-3-[4-(beta-D-Glucopyranosyloxy)phenyl]-2-propenoic acid
(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid2-Propenoic acid, 3-(4-(beta-D-glucopyranosyloxy)phenyl)-4-O-beta-D-glucosyl-trans-4-coumaric acid(E)-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylic acid4-O-[4-(2-carboxyvinyl)phenyl]-beta-D-glucopyranosep-coumaric acid hexosidep-coumaric acid glycosideCoumaric acid O-glucoside
データベース識別子
- CAS
14364-05-7- PubChem CID
- 9840292
- DTXSID
DTXSID101030453- ChEMBL
CHEMBL3978496- ChEBI
CHEBI:83032- UNII
- 7ABG62Y8UG
- Nikkaji
- J361.135C、J418.343F
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 137 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 8
- 回転可能結合数
- 5
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 418
物理化学的性質
- 沸点
- 631.4 · 631.4±55.0 °C(Predicted)
- 比重(密度)
- 1.538 · 1.538±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 4.53 · 4.53±0.10(Predicted)
化学と産業
サプライヤー4 社
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成都仪睿生物科技有限公司18224028459 18224028459 · [email protected]
成都仪捷睿生物科技有限公司18224018291 18224018291 · [email protected]
補足説明
定義ChEBI: A 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration.
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