Chem
J-GLOBAL ID：200907082060779160   Nikkaji number：J1.327.070H

3-[6-O-[3-O,4-O-Bis(4-oxo-4-hydroxybutyryl)-6-deoxy-α-L-mannopyranosyl]-β-D-glucopyranosyloxy]-3′,4′,5,7-tetrahydroxyflavone

3-[6-O-[3-O,4-O-ビス(4-オキソ-4-ヒドロキシブチリル)-6-デオキシ-α-L-マンノピラノシル]-β-D-グルコピラノシルオキシ]-3′,4′,5,7-テトラヒドロキシフラボン
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： C35H38O22
Molecular formula furigana： C35-H38-O22
Molecular weight： 810.667
InChI： InChI=1S/C35H38O22/c1-12-30(55-22(44)6-4-20(40)41)33(56-23(45)7-5-21(42)43)29(50)34(52-12)51-11-19-25(46)27(48)28(49)35(54-19)57-32-26(47)24-17(39)9-14(36)10-18(24)53-31(32)13-2-3-15(37)16(38)8-13/h2-3,8-10,12,19,25,27-30,33-39,46,48-50H,4-7,11H2,1H3,(H,40,41)(H,42,43)/t12-,19+,25+,27-,28+,29+,30-,33-,34+,35-/m0/s1
InChI key： CMRLWPKLMKZWNV-QJRPLKISSA-N
SMILES： C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(oc4cc(O)cc(O)c4c3=O)c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)CCC(=O)O)[C@H]1OC(=O)CCC(=O)O
Systematic name  (3)：
  • 3-[6-O-[3-O,4-O-ビス(4-オキソ-4-ヒドロキシブチリル)-6-デオキシ-α-L-マンノピラノシル]-β-D-グルコピラノシルオキシ]-3′,4′,5,7-テトラヒドロキシフラボン
  • 4-{[(2S,3S,4S,5R,6R)-3-[(3-カルボキシプロパノイル)オキシ]-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-ジヒドロキシフェニル)-5,7-ジヒドロキシ-4-オキソ-4H-クロメン-3-イル]オキシ}-3,4,5-トリヒドロキシオキサン-2-イル]メトキシ}-5-ヒドロキシ-2-メチルオキサン-4-イル]オキシ}-4-オキソブタン酸
  • 4-{[(2S,3S,4S,5R,6R)-3-[(3-carboxypropanoyl)oxy]-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyloxan-4-yl]oxy}-4-oxobutanoic acid
Other name (1)：
  • 3-[6-O-[3-O,4-O-Bis(4-oxo-4-hydroxybutyryl)-6-deoxy-α-L-mannopyranosyl]-β-D-glucopyranosyloxy]-3′,4′,5,7-tetrahydroxyflavone
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