Chem
J-GLOBAL ID：200907099732270694   Nikkaji number：J1.005.866J

Licorice saponin D3

リコリスサポニンD3
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： C50H76O21
Molecular formula furigana： C50-H76-O21
Molecular weight： 1013.137
InChI： InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32-,33-,34+,35-,36-,37+,38+,41-,42+,43-,46+,47+,48-,49+,50+/m0/s1
InChI key： PLPHOQSHVPRIJE-HOVVJNQOSA-N
SMILES： C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5C[C@](C)(C[C@@H](OC(=O)C)[C@]5(C)CC[C@@]43C)C(=O)O)C2(C)C)C(=O)O)C(=O)O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (3)：
  • 22β-アセトキシ-3β-[[2-O-(2-O-α-L-ラムノピラノシル-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]オレアナ-12-エン-30-酸
  • (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6S)-2-{[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-(アセチルオキシ)-11-カルボキシ-4,4,6a,6b,8a,11,14b-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-イコサヒドロピセン-3-イル]オキシ}-6-カルボキシ-4,5-ジヒドロキシオキサン-3-イル]オキシ}-3,4-ジヒドロキシ-5-{[(2S,3R,4R,5R,6S)-3,4,5-トリヒドロキシ-6-メチルオキサン-2-イル]オキシ}オキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(2R,3R,4S,5S,6S)-2-{[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-(acetyloxy)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxane-2-carboxylic acid
Other name (3)：
  • 22β-Acetoxy-3β-[[2-O-(2-O-α-L-rhamnopyranosyl-β-D-glucopyranuronosyl)-β-D-glucopyranuronosyl]oxy]oleana-12-ene-30-oic acid
  • リコリスサポニンD3
  • Licorice saponin D3
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