input word = C00044643

Metabolite InformationStructural formula
Name Conyzasaponin M
(-)-Conyzasaponin M
Formula C67H108O34
Mw 1456.6722006
CAS RN 653593-36-3
C_ID C00044643 ,
InChIKey BJWZGJQGBFBNJB-APTORBBINA-N
InChICode InChI=1S/C67H108O34/c1-27-44(95-53-41(80)45(33(75)21-89-53)96-57-49(83)66(86,23-70)25-91-57)47(98-58-50(84)67(87,24-71)26-92-58)43(82)54(93-27)99-48-38(77)32(74)20-90-56(48)101-59(85)65-14-12-60(2,3)16-29(65)28-8-9-36-61(4)17-30(72)51(62(5,22-69)35(61)10-11-64(36,7)63(28,6)13-15-65)100-55-42(81)46(39(78)34(18-68)94-55)97-52-40(79)37(76)31(73)19-88-52/h8,27,29-58,68-84,86-87H,9-26H2,1-7H3/t27-,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-,58-,61-,62-,63+,64+,65-,66+,67+/m0/s1
SMILES [C@@H]1([C@@H]([C@H]([C@@H](OC1)O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)O[C@H]1[C@@H](O)C[C@]2([C@H]([C@]1(C)CO)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)O[C@H]1OC[C@H]([C@H]([C@@H]1O[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@@](CO1)(O)CO)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@@](CO1)(O)CO)O)O)C)O)O)C)C)C)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeConyza blinii Ref.
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