Chem
J-GLOBAL ID:200907024278310171   Nikkaji number:J1.155.998K

YGM-1a

2-(3,4-ジヒドロキシフェニル)-3-[2-O-[6-O-(4-ヒドロキシベンゾイル)-β-D-グルコピラノシル]-6-O-(3,4-ジヒドロキシ-trans-シンナモイル)-β-D-グルコピラノシルオキシ]-5-(β-D-グルコピラノシルオキシ)-7-ヒドロキシ-1-ベンゾピリリウム
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: C49H51O25[O+]
Molecular formula furigana: C49-H51-O26
Molecular weight: 1055.920
InChI: InChI=1S/C49H50O26/c50-16-32-36(58)39(61)42(64)47(72-32)70-30-14-23(52)13-29-24(30)15-31(44(69-29)21-5-9-26(54)28(56)12-21)71-49-45(41(63)38(60)33(74-49)17-67-35(57)10-2-19-1-8-25(53)27(55)11-19)75-48-43(65)40(62)37(59)34(73-48)18-68-46(66)20-3-6-22(51)7-4-20/h1-15,32-34,36-43,45,47-50,58-65H,16-18H2,(H5-,51,52,53,54,55,56,57,66)/p+1/t32-,33-,34-,36-,37-,38-,39+,40+,41+,42-,43-,45-,47-,48+,49-/m1/s1
InChI key: GLMCQQPCNPVXHL-NVANUELISA-O
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3):
  • 2-(3,4-ジヒドロキシフェニル)-3-[2-O-[6-O-(4-ヒドロキシベンゾイル)-β-D-グルコピラノシル]-6-O-(3,4-ジヒドロキシ-trans-シンナモイル)-β-D-グルコピラノシルオキシ]-5-(β-D-グルコピラノシルオキシ)-7-ヒドロキシ-1-ベンゾピリリウム
  • 2-(3,4-ジヒドロキシフェニル)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}メチル)-4,5-ジヒドロキシ-3-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-[(4-ヒドロキシベンゾイルオキシ)メチル]オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}-7-ヒドロキシ-5-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-1λ4-クロメン-1-イリウム
  • 2-(3,4-dihydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ4-chromen-1-ylium
Other name (2):
  • 2-(3,4-Dihydroxyphenyl)-3-[2-O-[6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]-6-O-(3,4-dihydroxy-trans-cinnamoyl)-β-D-glucopyranosyloxy]-5-(β-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium
  • YGM-1a
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