Chem
J-GLOBAL ID：201007034419600159   Nikkaji number：J2.890.345F

Platycodin J

プラチコジンJ
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： C57H90O29
Molecular formula furigana： C57-H90-O29
Molecular weight： 1239.318
InChI： InChI=1S/C57H90O29/c1-22-38(81-45-37(71)39(27(63)17-77-45)82-49-42(72)56(76,20-60)21-79-49)34(68)36(70)46(80-22)84-41-31(65)26(62)16-78-48(41)86-50(75)57-12-11-51(2,3)13-24(57)23-7-8-28-52(4)14-25(61)43(85-47-35(69)32(66)33(67)40(83-47)44(73)74)55(18-58,19-59)29(52)9-10-53(28,5)54(23,6)15-30(57)64/h7,22,24-43,45-49,58-72,76H,8-21H2,1-6H3,(H,73,74)/t22-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43-,45-,46-,47-,48-,49-,52+,53+,54+,56+,57+/m0/s1
InChI key： ZTXJHTTXLMNIRP-VQTRYSKISA-N
SMILES： C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2OC(=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@@H](O)[C@H](O)[C@H]6O)C(=O)O)C(CO)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
Systematic name  (3)：
  • 3β-(β-D-グルコピラヌロノシルオキシ)-2β,16α,23,24-テトラヒドロキシオレアナ-12-エン-28-酸28-[2-O-[4-O-[3-O-(D-アピオ-β-D-フラノシル)-β-D-キシロピラノシル]-6-デオキシ-α-L-マンノピラノシル]-α-L-アラビノピラノシル]
  • (2S,3S,4S,5R,6R)-6-{[(2S,3R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-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}-3,5-ジヒドロキシオキサン-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-ジヒドロキシオキサン-2-イル]オキシ}カルボニル)-2,8-ジヒドロキシ-4,4-ビス(ヒドロキシメチル)-6a,6b,11,11,14b-ペンタメチル-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}-3,4,5-トリヒドロキシオキサン-2-カルボン酸
  • (2S,3S,4S,5R,6R)-6-{[(2S,3R,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-2,8-dihydroxy-4,4-bis(hydroxymethyl)-6a,6b,11,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Other name (3)：
  • 3β-(β-D-Glucopyranuronosyloxy)-2β,16α,23,24-tetrahydroxyoleana-12-ene-28-oic acid 28-[2-O-[4-O-[3-O-(D-apio-β-D-furanosyl)-β-D-xylopyranosyl]-6-deoxy-α-L-mannopyranosyl]-α-L-arabinopyranosyl] ester
  • プラチコジンJ
  • Platycodin J
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