input word = C00064600

Metabolite InformationStructural formula
Name Julibroside J30
Formula C87H139NO43
Mw 1885.8720822
CAS RN 884489-99-0
C_ID C00064600
InChIKey PRLGCDTYTVIQAT-GTOKQRABSA-N
InChICode InChI=1S/C87H139NO43/c1-13-83(9,131-74-63(109)53(99)40(95)31-116-74)20-14-15-36(26-89)71(113)124-49-25-87(80(114)130-79-70(61(107)55(101)42(28-91)122-79)129-77-66(112)68(127-76-65(111)59(105)54(100)41(27-90)120-76)67(34(3)119-77)126-75-64(110)56(102)43(29-92)121-75)38(23-81(49,5)6)37-16-17-46-84(10)21-19-48(82(7,8)45(84)18-22-85(46,11)86(37,12)24-47(87)96)125-72-50(88-35(4)93)58(104)57(103)44(123-72)32-117-78-69(60(106)51(97)33(2)118-78)128-73-62(108)52(98)39(94)30-115-73/h13,15-16,33-34,38-70,72-79,89-92,94-112H,1,14,17-32H2,2-12H3,(H,88,93)/b36-15+/t33-,34+,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-,65-,66-,67+,68+,69-,70-,72+,73+,74+,75+,76+,77+,78-,79+,83-,84+,85-,86-,87-/m1/s1
SMILES C=CC(C)(CCC=C(CO)C(=O)OC1CC2(C(=O)OC3OC(CO)C(O)C(O)C3OC3OC(C)C(OC4OC(CO)C(O)C4O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6NC(C)=O)C(C)(C)C5CCC43C)C2CC1(C)C)OC1OCC(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeAlbizia julibrissin Ref.
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