input word = C00057285

Metabolite InformationStructural formula
Name Pithecelloside
Formula C56H88O20
Mw 1080.58689525
CAS RN 248259-55-4
C_ID C00057285
InChIKey YUSORMABKYDIFX-XEDRVKCFSA-N
InChICode InChI=1S/C56H88O20/c1-11-52(7,69)18-12-13-27(2)45(66)74-37-23-56(49(67)68)29(21-50(37,3)4)28-14-15-34-53(8)19-17-36(51(5,6)33(53)16-20-54(34,9)55(28,10)22-35(56)59)75-47-43(65)41(63)40(62)32(73-47)26-72-48-44(39(61)31(58)25-71-48)76-46-42(64)38(60)30(57)24-70-46/h11,13-14,29-44,46-48,57-65,69H,1,12,15-26H2,2-10H3,(H,67,68)/b27-13+/t29-,30-,31-,32+,33-,34+,35+,36-,37-,38-,39-,40+,41-,42+,43+,44+,46-,47-,48-,52?,53-,54+,55+,56+/m0/s1
SMILES C[C@@]1([C@@]2(CC[C@]3(C(C)(C)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)O4)CC[C@]3(C)[C@@]2([H])CC=C1[C@@]7(CC8(C)C)[H])[H])C)C[C@@H](O)[C@@]7(C(O)=O)C[C@@H]8OC(/C(C)=C/CCC(O)(C)C=C)=O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaePithecellobium dulce Ref.
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