Theasaponin a3

Structural Information

Molecular Formula

C₆₁H₉₄O₂₈

SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7C([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)OC(=O)C)CO)OC(=O)C

InChI

InChI=1S/C61H94O28/c1-11-25(2)51(78)89-48-49(82-27(4)66)61(24-64)29(18-56(48,5)6)28-12-13-34-57(7)16-15-35(58(8,23-63)33(57)14-17-59(34,9)60(28,10)19-36(61)81-26(3)65)84-55-47(88-53-42(74)40(72)39(71)32(20-62)83-53)44(43(75)45(86-55)50(76)77)85-54-46(38(70)31(68)22-80-54)87-52-41(73)37(69)30(67)21-79-52/h11-12,29-49,52-55,62-64,67-75H,13-24H2,1-10H3,(H,76,77)/b25-11-/t29-,30+,31-,32+,33+,34+,35-,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46?,47+,48-,49-,52-,53-,54-,55?,57-,58-,59+,60+,61-/m0/s1

InChIKey

YFRAVWSJUOHVQT-PKLVKLGCSA-N

Compound name

(2S,3S,4S,5R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-diacetyloxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Related CIDs

• CID 157009836