| Internal ID |
753591e3-560f-4fb9-94ad-4a66d8ccddf4 |
| Taxonomy |
Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name |
[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-3-(2-hydroxybenzoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) |
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C8=CC=CC=C8O)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)OC1C(C(C(CO1)O)O)O)O)O |
| SMILES (Isomeric) |
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(C[C@H]([C@@]7([C@H]6CC([C@H](C7)OC(=O)C8=CC=CC=C8O)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C)NC(=O)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O |
| InChI |
InChI=1S/C79H121NO38/c1-29-47(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(80-31(3)84)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)85)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-82)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-81)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-83)109-68/h11-15,29-30,34,36-64,66-72,81-83,85-101H,16-28H2,1-10H3,(H,80,84)/t29-,30+,34+,36-,37-,38-,39+,40-,41+,42-,43-,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-,54+,55+,56+,57-,58-,59-,60-,61+,62+,63-,64-,66+,67+,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1 |
| InChI Key |
QRFBXSRAUFTQQC-JBVMUASZSA-N |
| Popularity |
2
references in papers
|
