Chem
J-GLOBAL ID：200907043012459999   Nikkaji number：J747.705H

Deacylsenegasaponin C

デアシルセネガサポニン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： C65H104O34
Molecular formula furigana： C65-H104-O34
Molecular weight： 1429.513
InChI： InChI=1S/C65H104O34/c1-23-34(71)49(96-55-45(82)40(77)36(73)29(19-67)92-55)50(97-53-47(84)42(79)48(24(2)90-53)95-52-43(80)38(75)31(21-88-52)94-54-44(81)39(76)35(72)28(18-66)91-54)57(89-23)99-59(87)64-13-12-60(3,4)16-26(64)25-8-9-32-61(5)17-27(70)51(98-56-46(83)41(78)37(74)30(20-68)93-56)63(7,58(85)86)33(61)10-11-62(32,6)65(25,22-69)15-14-64/h8,23-24,26-57,66-84H,9-22H2,1-7H3,(H,85,86)/t23-,24+,26+,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+,53+,54+,55+,56+,57+,61-,62-,63+,64+,65+/m1/s1
InChI key： IBLKPPLQRSZGAO-OVUJLLAESA-N
SMILES： C[C@H]1O[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](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)([C@@H]5CC[C@@]4(C)[C@]2(CO)CC3)C(=O)O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Systematic name  (3)：
  • 2β,27-ジヒドロキシ-3β-(β-D-グルコピラノシルオキシ)オレアナ-12-エン-23,28-二酸28-[2-O-[4-O-(4-O-β-D-ガラクトピラノシル-β-D-キシロピラノシル)-α-L-ラムノピラノシル]-3-O-β-D-グルコピラノシル-β-D-フコピラノシル]
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-ジヒドロキシ-5-{[(2S,3R,4S,5R,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)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}-5-ヒドロキシ-6-メチル-4-{[(2S,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}オキサン-2-イル]オキシ}カルボニル)-2-ヒドロキシ-6b-(ヒドロキシメチル)-4,6a,11,11,14b-ペンタメチル-3-{[(2R,3R,4S,5S,6R)-3,4,5-トリヒドロキシ-6-(ヒドロキシメチル)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,14,14a,14b-イコサヒドロピセン-4-カルボン酸
  • (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
Other name (3)：
  • デアシルセネガサポニンC
  • Deacylsenegasaponin C
  • 2β,27-Dihydroxy-3β-(β-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid 28-[2-O-[4-O-(4-O-β-D-galactopyranosyl-β-D-xylopyranosyl)-α-L-rhamnopyranosyl]-3-O-β-D-glucopyranosyl-β-D-fucopyranosyl] ester
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