Chem
J-GLOBAL ID：200907051147372926   Nikkaji number：J585.575F

Bellissaponin BS1

ベリスサポニンBS1
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： C59H96O26
Molecular formula furigana： C59-H96-O26
Molecular weight： 1221.391
InChI： InChI=1S/C59H96O26/c1-22-33(64)36(67)40(71)49(77-22)82-45-29(62)20-76-48(43(45)74)81-44-25(4)80-50(42(73)39(44)70)83-46-38(69)35(66)24(3)79-52(46)85-53(75)59-16-15-54(5,6)17-27(59)26-11-12-31-55(7)18-28(61)47(84-51-41(72)37(68)34(65)23(2)78-51)56(8,21-60)30(55)13-14-57(31,9)58(26,10)19-32(59)63/h11,22-25,27-52,60-74H,12-21H2,1-10H3/t22-,23-,24+,25-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46+,47-,48-,49-,50-,51-,52-,55-,56-,57+,58+,59+/m0/s1
InChI key： GFGWLAXJMCZYEJ-DZXZRISASA-N
SMILES： C[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]4OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)C[C@H]5O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Systematic name  (4)：
  • 3β-(α-L-ラムノピラノシルオキシ)-2β,16α,23-トリヒドロキシオレアナ-12-エン-28-酸2-O-[4-O-(3-O-α-L-ラムノピラノシル-β-D-キシロピラノシル)-α-L-ラムノピラノシル]-β-D-フコピラノシル
  • 3β-(α-L-ラムノピラノシルオキシ)-2β,16α,23-トリヒドロキシ-5α-オレアナ-12-エン-28-酸2-O-[4-O-[3-O-(α-L-ラムノピラノシル)-β-D-キシロピラノシル]-α-L-ラムノピラノシル]-6-デオキシ-β-D-ガラクトピラノシル
  • (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-ジヒドロキシ-4-{[(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-イル]オキシ}-3,4-ジヒドロキシ-6-メチルオキサン-2-イル]オキシ}-4,5-ジヒドロキシ-6-メチルオキサン-2-イル (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-ジヒドロキシ-9-(ヒドロキシメチル)-2,2,6a,6b,9,12a-ヘキサメチル-10-{[(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}-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-カルボキシラート
  • (2S,3R,4S,5R,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Other name (13)：
  • ベリスサポニンBS1
  • Bellissaponin BS1
  • ベシサポニンC14
  • Besysaponin C14
  • 3β-(α-L-Rhamnopyranosyloxy)-2β,16α,23-trihydroxy-5α-olean-12-en-28-oic acid 2-O-[4-O-[3-O-(α-L-rhamnopyranosyl)-β-D-xylopyranosyl]-α-L-rhamnopyranosyl]-6-deoxy-β-D-galactopyranosyl ester
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CAS registry number： 121340-61-2
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