Chem
J-GLOBAL ID:200907075669095856   Nikkaji number:J1.640.320B

2-(3-Methoxy-4-hydroxyphenyl)-5-hydroxy-7-[2-O-[2-O-[3-(3-methoxy-4-hydroxyphenyl)propenoyl]-β-D-glucopyranuronosyl]-β-D-glucopyranuronosyloxy]-4H-1-benzopyran-4-one

2-(3-メトキシ-4-ヒドロキシフェニル)-5-ヒドロキシ-7-[2-O-[2-O-[3-(3-メトキシ-4-ヒドロキシフェニル)プロペノイル]-β-D-グルコピラヌロノシル]-β-D-グルコピラヌロノシルオキシ]-4H-1-ベンゾピラン-4-オン
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C38H36O21
Molecular formula furigana: C38-H36-O21
Molecular weight: 828.685
InChI: InChI=1S/C38H36O21/c1-52-22-9-14(3-6-17(22)39)4-8-25(43)56-33-29(46)27(44)32(36(50)51)58-38(33)59-34-30(47)28(45)31(35(48)49)57-37(34)54-16-11-19(41)26-20(42)13-21(55-24(26)12-16)15-5-7-18(40)23(10-15)53-2/h3-13,27-34,37-41,44-47H,1-2H3,(H,48,49)(H,50,51)/t27-,28-,29-,30-,31-,32-,33+,34+,37+,38-/m0/s1
InChI key: CQSOKHCNRZFEOH-UGBNMJJLSA-N
SMILES: COc1cc(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc(O)c5c(c4)oc(cc5=O)c4ccc(O)c(OC)c4)O[C@@H]([C@@H](O)[C@@H]3O)C(=O)O)O[C@@H]([C@@H](O)[C@@H]2O)C(=O)O)ccc1O
Systematic name  (3):
  • 2-(3-メトキシ-4-ヒドロキシフェニル)-5-ヒドロキシ-7-[2-O-[2-O-[3-(3-メトキシ-4-ヒドロキシフェニル)プロペノイル]-β-D-グルコピラヌロノシル]-β-D-グルコピラヌロノシルオキシ]-4H-1-ベンゾピラン-4-オン
  • (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-カルボキシ-4,5-ジヒドロキシ-2-{[5-ヒドロキシ-2-(4-ヒドロキシ-3-メトキシフェニル)-4-オキソ-4H-クロメン-7-イル]オキシ}オキサン-3-イル]オキシ}-3,4-ジヒドロキシ-5-{[3-(4-ヒドロキシ-3-メトキシフェニル)プロパ-2-エノイル]オキシ}オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(2S,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl]oxy}-3,4-dihydroxy-5-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid
Other name (1):
  • 2-(3-Methoxy-4-hydroxyphenyl)-5-hydroxy-7-[2-O-[2-O-[3-(3-methoxy-4-hydroxyphenyl)propenoyl]-β-D-glucopyranuronosyl]-β-D-glucopyranuronosyloxy]-4H-1-benzopyran-4-one
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