input word = C00036065

Metabolite InformationStructural formula
Name Buddlejasaponin I
Formula C54H88O22
Mw 1088.5767245
CAS RN 139501-36-3
C_ID C00036065 ,
InChIKey BIGBIRHBEOQTAL-GALOIJSBNA-N
InChICode InChI=1S/C54H88O22/c1-23-32(59)35(62)38(65)44(69-23)74-41-26(20-56)72-46(40(67)37(41)64)75-42-33(60)24(2)70-47(43(42)76-45-39(66)36(63)34(61)25(19-55)71-45)73-31-11-12-49(5)27(50(31,6)21-57)9-13-51(7)28(49)10-14-54-29-17-48(3,4)15-16-53(29,22-68-54)30(58)18-52(51,54)8/h10,14,23-47,55-67H,9,11-13,15-22H2,1-8H3/t23-,24+,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]2[C@]3(CCC1(C)C)[C@H](C[C@@]1([C@@]2(C=C[C@H]2[C@]1(CC[C@@H]1[C@@]2(CC[C@@H]([C@]1(CO)C)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[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)C)C)C)OC3)C)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeBuddlejaceaeBuddleja japonica Ref.
PlantaeBuddlejaceaeBuddleja madagascariensis Lam. Ref.
PlantaeScrophulariaceaeScrophularia kakudensis Ref.
PlantaeScrophulariaceaeScrophularia scorodonia Ref.
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