Chem
J-GLOBAL ID：200907079614329942   Nikkaji number：J747.707D

(Z)-Senegin IV

(Z)-セネギンIV
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： C80H120O39
Molecular formula furigana： C80-H120-O39
Molecular weight： 1705.801
InChI： InChI=1S/C80H120O39/c1-32-46(87)50(91)54(95)66(107-32)116-61-59(113-45(86)17-12-35-10-13-36(104-9)14-11-35)34(3)109-70(62(61)117-69-57(98)60(115-71-63(99)80(103,30-84)31-106-71)58(33(2)108-69)114-65-53(94)49(90)42(28-105-65)112-67-55(96)51(92)47(88)40(26-81)110-67)119-73(102)78-21-20-74(4,5)24-38(78)37-15-16-43-75(6)25-39(85)64(118-68-56(97)52(93)48(89)41(27-82)111-68)77(8,72(100)101)44(75)18-19-76(43,7)79(37,29-83)23-22-78/h10-15,17,32-34,38-44,46-71,81-85,87-99,103H,16,18-31H2,1-9H3,(H,100,101)/b17-12-/t32-,33-,34+,38-,39-,40+,41+,42+,43+,44+,46-,47-,48+,49-,50+,51-,52-,53+,54+,55+,56+,57+,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,75+,76+,77-,78-,79-,80+/m0/s1
InChI key： RQKQAXWOMIQHQI-GPFYYODASA-N
SMILES： COc1ccc(/C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(=O)O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
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-[3-O-D-アピオ-β-D-フラノシル-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-α-L-ラムノピラノシル-4-O-(4-メトキシ-cis-シンナモイル)-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,5S,6S)-4-{[(2S,3R,4R)-3,4-ジヒドロキシ-4-(ヒドロキシメチル)オキソラン-2-イル]オキシ}-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-ヒドロキシ-6-メチルオキサン-2-イル]オキシ}-5-{[(2Z)-3-(4-メトキシフェニル)プロパ-2-エノイル]オキシ}-6-メチル-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}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,5S,6S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-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-hydroxy-6-methyloxan-2-yl]oxy}-5-{[(2Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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)：
  • (Z)-セネギンIV
  • (Z)-Senegin IV
  • 2β,27-Dihydroxy-3β-(β-D-glucopyranosyloxy)olean-12-ene-23,28-dioic acid 28-[2-O-[3-O-D-apio-β-D-furanosyl-4-O-(4-O-β-D-galactopyranosyl-β-D-xylopyranosyl)-α-L-rhamnopyranosyl]-3-O-α-L-rhamnopyranosyl-4-O-(4-methoxy-cis-cinnamoyl)-β-D-fucopyranosyl] ester
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