Chem
J-GLOBAL ID：200907055635898690   Nikkaji number：J2.152.267H

Bellisoside C

ベリソシドC
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： C63H102O28
Molecular formula furigana： C63-H102-O28
Molecular weight： 1307.481
InChI： InChI=1S/C63H102O28/c1-24(65)18-36(69)86-48-28(5)85-56(50(45(48)78)89-54-44(77)41(74)47(27(4)84-54)87-52-46(79)49(32(67)22-81-52)88-53-42(75)39(72)37(70)25(2)82-53)91-57(80)63-17-16-58(6,7)19-30(63)29-12-13-34-59(8)20-31(66)51(90-55-43(76)40(73)38(71)26(3)83-55)60(9,23-64)33(59)14-15-61(34,10)62(29,11)21-35(63)68/h12,24-28,30-35,37-56,64-68,70-79H,13-23H2,1-11H3/t24-,25-,26-,27-,28+,30-,31-,32+,33+,34+,35+,37-,38-,39+,40+,41-,42+,43+,44+,45-,46+,47-,48-,49-,50+,51-,52-,53-,54-,55-,56-,59-,60-,61+,62+,63+/m0/s1
InChI key： KNIQNGMAMJSJBR-WZXJIMFVSA-N
SMILES： C[C@H](O)CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1O
Systematic name  (3)：
  • 2β,16α,23-トリヒドロキシ-3β-(α-L-ラムノピラノシルオキシ)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]-4-O-[(3S)-3-ヒドロキシブタノイル]-β-D-フコピラノシル
  • (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-ヒドロキシ-5-{[(3S)-3-ヒドロキシブタノイル]オキシ}-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-hydroxy-5-{[(3S)-3-hydroxybutanoyl]oxy}-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 (3)：
  • 2β,16α,23-Trihydroxy-3β-(α-L-rhamnopyranosyloxy)oleana-12-ene-28-oic acid 2-O-[4-O-[3-O-(α-L-rhamnopyranosyl)-β-D-xylopyranosyl]-α-L-rhamnopyranosyl]-4-O-[(3S)-3-hydroxybutanoyl]-β-D-fucopyranosyl ester
  • ベリソシドC
  • Bellisoside C
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