input word = C00057220

Metabolite InformationStructural formula
Name Pitheduloside J
Formula C85H136O43
Mw 1844.8455331
CAS RN 200127-64-6
C_ID C00057220
InChIKey WDTQLRRZWWMRGZ-DNVZBOKISA-N
InChICode InChI=1S/C85H136O43/c1-12-81(8,111)19-13-14-32(2)69(109)121-47-24-85(78(110)128-77-68(57(102)52(97)40(27-88)119-77)127-74-63(108)65(124-72-61(106)55(100)50(95)38(25-86)116-72)64(33(3)115-74)123-71-60(105)53(98)41(28-89)118-71)35(22-79(47,4)5)34-15-16-44-82(9)20-18-46(80(6,7)43(82)17-21-83(44,10)84(34,11)23-45(85)92)122-76-67(126-73-62(107)56(101)51(96)39(26-87)117-73)58(103)54(99)42(120-76)31-114-75-66(49(94)37(91)30-113-75)125-70-59(104)48(93)36(90)29-112-70/h12,14-15,33,35-68,70-77,86-108,111H,1,13,16-31H2,2-11H3/b32-14+/t33-,35-,36-,37-,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+,70-,71-,72-,73-,74-,75-,76-,77-,81+,82-,83+,84+,85+/m0/s1
SMILES O=C([C@]([C@@H](C[C@]12C)O)(C[C@@H]3OC(/C(C)=C/CC[C@@](O)(C)C=C)=O)[C@](CC(C)3C)([H])C1=CC[C@@]4([H])[C@]2(CC[C@](C(C)5C)([H])[C@@]4(CC[C@@H]5O[C@H](O[C@@H]6CO[C@H](OC[C@@H]7O)[C@@H]([C@H]7O)O[C@H](OC[C@@H]8O)[C@@H]([C@H]8O)O)[C@@H]([C@H]([C@@H]6O)O)O[C@@H]([C@@H]([C@H]9O)O)O[C@@H]([C@H]9O)CO)C)C)O[C@H](O[C@@H]%10CO)[C@@H]([C@H]([C@@H]%10O)O)O[C@H](O[C@H]%11C)[C@@H]([C@@H]([C@H]%11O[C@@H]([C@@H]([C@H]%12O)O)O[C@H]%12CO)O[C@@H]([C@@H]([C@H]%13O)O)O[C@@H]([C@H]%13O)CO)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePithecellobium dulce Ref.
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