input word = C00036145

Metabolite InformationStructural formula
Name Ilwensisaponin A
Mimengoside A
Verbascosaponin
Formula C54H88O21
Mw 1072.58180988
CAS RN 141896-30-2
C_ID C00036145 ,
InChIKey UOBSBOKXECYCJF-CUKHGGKYNA-N
InChICode InChI=1S/C54H88O21/c1-24-33(58)36(61)39(64)46(69-24)74-43-28(21-56)71-47(40(65)38(43)63)73-42-25(18-26-34(59)37(62)35(60)27(20-55)70-26)45(75-44(67)41(42)66)72-32-10-11-49(4)29(50(32,5)22-57)8-12-51(6)30(49)9-13-54-31-19-48(2,3)14-16-53(31,23-68-54)17-15-52(51,54)7/h9,13,24-47,55-67H,8,10-12,14-23H2,1-7H3/t24-,25+,26-,27+,28+,29+,30?,31+,32-,33-,34+,35+,36+,37-,38+,39+,40+,41+,42+,43+,44-,45+,46-,47-,49-,50-,51+,52-,53+,54?/m0/s1
SMILES C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@@]3(C=C1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)CO3)C)C)C)(C)CO)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1C[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)CO)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBuddlejaceaeBuddleja officinalis Maxim. Ref.
PlantaeScrophulariaceaeScrophularia auriculata Ref.
PlantaeScrophulariaceaeScrophularia ilwensis Ref.
PlantaeScrophulariaceaeScrophularia oxysepala Ref.
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