input word = C00063993

Metabolite InformationStructural formula
Name Lebbeckoside B
Formula C102H162O48
Mw 2155.02355704
CAS RN 1658454-34-2
C_ID C00063993
InChIKey LWOOOXNEXZVKOK-URUDNUPLSA-N
InChICode InChI=1S/C102H162O48/c1-18-97(13,149-90-75(125)65(115)58(108)42(5)134-90)29-21-23-41(4)84(129)143-78-44(7)137-91(76(126)70(78)120)150-98(14,19-2)28-20-22-40(3)83(128)141-57-34-102(94(130)148-93-82(69(119)63(113)51(36-104)139-93)147-89-77(127)80(145-88-74(124)66(116)62(112)50(35-103)138-88)79(45(8)136-89)144-85-71(121)60(110)48(105)37-131-85)47(32-95(57,9)10)46-24-25-54-99(15)30-27-56(96(11,12)53(99)26-31-100(54,16)101(46,17)33-55(102)107)142-87-73(123)67(117)64(114)52(140-87)39-133-92-81(68(118)59(109)43(6)135-92)146-86-72(122)61(111)49(106)38-132-86/h18-19,22-24,42-45,47-82,85-93,103-127H,1-2,20-21,25-39H2,3-17H3/b40-22+,41-23+/t42-,43-,44-,45+,47+,48-,49-,50-,51-,52-,53+,54-,55-,56+,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-,85+,86+,87+,88+,89+,90+,91+,92-,93+,97-,98-,99+,100-,101-,102-/m1/s1
SMILES C=CC(C)(CCC=C(C)C(=O)OC1C(C)OC(OC(C)(C=C)CCC=C(C)C(=O)OC2CC3(C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)CC4(C)C(=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC54C)C3CC2(C)C)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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