Chem
J-GLOBAL ID：200907033505410608   Nikkaji number：J1.763.440B

Safghanoside B

サフガノシドB
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： C32H40O17
Molecular formula furigana： C32-H40-O17
Molecular weight： 696.655
InChI： InChI=1S/C32H40O17/c1-3-16-17(18(29(42)43-2)13-45-30(16)49-32-28(41)25(38)23(36)19(12-33)46-32)11-22(35)44-14-20-24(37)26(39)27(40)31(47-20)48-21(34)10-9-15-7-5-4-6-8-15/h3-10,13,17,19-20,23-28,30-33,36-41H,11-12,14H2,1-2H3/b10-9-,16-3?/t17-,19+,20+,23+,24+,25-,26-,27+,28+,30-,31-,32-/m0/s1
InChI key： QJACRUXIMMCUBU-HQEHFONXSA-N
SMILES： COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=CC)[C@@H]1CC(=O)OC[C@H]1O[C@@H](OC(=O)/C=C\c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (3)：
  • (2S)-3-エチリデン-2β-(β-D-グルコピラノシルオキシ)-3,4-ジヒドロ-5-(メトキシカルボニル)-2H-ピラン-4α-酢酸1-O-(cis-シンナモイル)-6-デオキシ-β-D-グルコピラノース-6-イル
  • メチル (2S,4S)-3-エチリデン-4-(2-オキソ-2-{[(2R,3S,4S,5R,6S)-3,4,5-トリヒドロキシ-6-{[(2Z)-3-フェニルプロパ-2-エノイル]オキシ}オキサン-2-イル]メトキシ}エチル)-2-{[(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}-3,4-ジヒドロ-2H-ピラン-5-カルボキシラート
  • methyl (2S,4S)-3-ethylidene-4-(2-oxo-2-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2Z)-3-phenylprop-2-enoyl]oxy}oxan-2-yl]methoxy}ethyl)-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Other name (3)：
  • (2S)-3-Ethylidene-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4α-acetic acid 1-O-(cis-cinnamoyl)-6-deoxy-β-D-glucopyranose-6-yl ester
  • サフガノシドB
  • Safghanoside B
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