Chem
J-GLOBAL ID：200907039171098266   Nikkaji number：J1.987.769H

Theograndin I

テオグランジンI
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： C21H18O15S
Molecular formula furigana： C21-H18-O15-S
Molecular weight： 542.420
InChI： InChI=1S/C21H18O15S/c22-8-3-1-7(2-4-8)12-6-10(24)13-9(23)5-11(25)16(17(13)33-12)34-21-15(27)18(36-37(30,31)32)14(26)19(35-21)20(28)29/h1-6,14-15,18-19,21-23,25-27H,(H,28,29)(H,30,31,32)/t14-,15+,18-,19-,21+/m0/s1
InChI key： RUJCBFMBNQPWBK-DLSLMLROSA-N
SMILES： O[C@H]1[C@H](Oc2c(O)cc(O)c3c2oc(cc3=O)c2ccc(O)cc2)O[C@@H]([C@@H](O)[C@@H]1OS(=O)(=O)O)C(=O)O
Systematic name  (3)：
  • 2-(4-ヒドロキシフェニル)-5,7-ジヒドロキシ-4-オキソ-4H-1-ベンゾピラン-8-イル3-(スルホオキシ)-3-デオキシ-β-D-グルコピラノシドウロン酸
  • (2S,3R,4S,5R,6S)-6-{[5,7-ジヒドロキシ-2-(4-ヒドロキシフェニル)-4-オキソ-4H-クロメン-8-イル]オキシ}-3,5-ジヒドロキシ-4-(スルホオキシ)オキサン-2-カルボン酸
  • (2S,3R,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]oxy}-3,5-dihydroxy-4-(sulfooxy)oxane-2-carboxylic acid
Other name (3)：
  • 2-(4-Hydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl 3-(sulfooxy)-3-deoxy-β-D-glucopyranosiduronic acid
  • Theograndin I
  • テオグランジンI
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