input word = C00063992

Metabolite InformationStructural formula
Name Lebbeckoside A
Formula C118H186O54
Mw 2467.18084554
CAS RN 1658454-33-1
C_ID C00063992
InChIKey JISUQBHZOBTWOY-BTUYLFJYSA-N
InChICode InChI=1S/C118H186O54/c1-22-112(16,170-104-86(142)75(131)68(124)51(7)153-104)36-26-29-49(5)97(147)163-91-54(10)157-106(88(144)81(91)137)172-114(18,24-3)37-27-30-50(6)98(148)164-90-53(9)156-105(87(143)80(90)136)171-113(17,23-2)35-25-28-48(4)96(146)161-67-42-118(109(149)169-108-95(79(135)73(129)61(44-120)159-108)168-103-89(145)93(166-102-85(141)76(132)72(128)60(43-119)158-102)92(55(11)155-103)165-99-82(138)70(126)58(121)45-150-99)57(40-110(67,12)13)56-31-32-64-115(19)38-34-66(111(14,15)63(115)33-39-116(64,20)117(56,21)41-65(118)123)162-101-84(140)77(133)74(130)62(160-101)47-152-107-94(78(134)69(125)52(8)154-107)167-100-83(139)71(127)59(122)46-151-100/h22-24,28-31,51-55,57-95,99-108,119-145H,1-3,25-27,32-47H2,4-21H3/b48-28+,49-29+,50-30+/t51-,52-,53-,54-,55+,57+,58-,59-,60-,61-,62-,63+,64-,65-,66+,67+,68-,69+,70+,71+,72-,73-,74-,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92+,93+,94-,95-,99+,100+,101+,102+,103+,104+,105+,106+,107-,108+,112-,113-,114-,115+,116-,117-,118-/m1/s1
SMILES C=CC(C)(CCC=C(C)C(=O)OC1C(C)OC(OC(C)(C=C)CCC=C(C)C(=O)OC2C(C)OC(OC(C)(C=C)CCC=C(C)C(=O)OC3CC4(C(=O)OC5OC(CO)C(O)C(O)C5OC5OC(C)C(OC6OCC(O)C(O)C6O)C(OC6OC(CO)C(O)C(O)C6O)C5O)C(O)CC5(C)C(=CCC6C7(C)CCC(OC8OC(COC9OC(C)C(O)C(O)C9OC9OCC(O)C(O)C9O)C(O)C(O)C8O)C(C)(C)C7CCC65C)C4CC3(C)C)C(O)C2O)C(O)C1O)OC1OC(C)C(O)C(O)C1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeAlbizia lebbeck Ref.
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