Chem
J-GLOBAL ID：200907092923265785   Nikkaji number：J590.227D

Calenduloside E methyl ester

カレンズロシドEメチル
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： C37H58O9
Molecular formula furigana： C37-H58-O9
Molecular weight： 646.862
InChI： InChI=1S/C37H58O9/c1-32(2)15-17-37(31(42)43)18-16-35(6)20(21(37)19-32)9-10-23-34(5)13-12-24(33(3,4)22(34)11-14-36(23,35)7)45-30-27(40)25(38)26(39)28(46-30)29(41)44-8/h9,21-28,30,38-40H,10-19H2,1-8H3,(H,42,43)/t21-,22-,23+,24-,25-,26-,27+,28-,30+,34-,35+,36+,37-/m0/s1
InChI key： PLFVAHQBFNVLPJ-VAYXFIKJSA-N
SMILES： COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Systematic name  (6)：
  • 3β-(6-オキソ-6-メトキシ-6-デオキシ-β-D-グルコピラノシルオキシ)オレアナ-12-エン-28-酸
  • 3β-[(6-O-メチル-β-D-グルコピラヌロノシル)オキシ]オレアナ-12-エン-28-酸
  • 3β-(6-O-メチル-β-D-グルコピラヌロノシルオキシ)オレアナ-12-エン-28-酸
  • 3β-(6-O-メチル-6-オキソ-β-D-グルコピラノシルオキシ)オレアナ-12-エン-28-酸
  • (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-ヘプタメチル-10-{[(2R,3R,4S,5S,6S)-3,4,5-トリヒドロキシ-6-(メトキシカルボニル)オキサン-2-イル]オキシ}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-カルボン酸
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Other name (6)：
  • カレンズロシドEメチル
  • Calenduloside E methyl ester
  • 3β-[(6-O-Methyl-β-D-glucopyranuronosyl)oxy]olean-12-en-28-oic acid
  • 3β-(6-Oxo-6-methoxy-6-deoxy-β-D-glucopyranosyloxy)olean-12-en-28-oic acid
  • 3β-(6-O-Methyl-β-D-glucopyranuronosyloxy)oleana-12-ene-28-oic acid
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