Chem
J-GLOBAL ID：200907093176310233   Nikkaji number：J1.005.867H

Licorice saponin E2

リコリスサポニンE2
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： C42H60O16
Molecular formula furigana： C42-H60-O16
Molecular weight： 820.926
InChI： InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1
InChI key： ACCYCJOHUMRMMV-NHJGESHHSA-N
SMILES： C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(=O)O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]1C2
Systematic name  (3)：
  • 3β-[(2-O-β-D-グルコピラヌロノシル-β-D-グルコピラヌロノシル)オキシ]-11-オキソ-22β-ヒドロキシオレアナ-12-エン-30-酸γ-ラクトン
  • (2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-カルボキシ-3,4,5-トリヒドロキシオキサン-2-イル]オキシ}-6-{[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-2,5,6,10,10,14,21-ヘプタメチル-16,22-ジオキソ-23-オキサヘキサシクロ[19.2.1.02,19.05,18.06,15.09,14]テトラコサ-17-エン-11-イル]オキシ}-3,4-ジヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-5-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-{[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid
Other name (3)：
  • 3β-[(2-O-β-D-Glucopyranuronosyl-β-D-glucopyranuronosyl)oxy]-11-oxo-22β-hydroxyoleana-12-ene-30-oic acid γ-lactone
  • リコリスサポニンE2
  • Licorice saponin E2
Thsaurus map：
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