input word = C00042568

Metabolite InformationStructural formula
Name Grandibracteoside C
Formula C79H122N2O37
Mw 1690.77264293
CAS RN 860021-39-2
C_ID C00042568 ,
InChIKey CULDVLACEXGGFA-DNWVNGGNNA-N
InChICode InChI=1S/C79H122N2O37/c1-29-47(88)55(96)63(116-67-57(98)48(89)36(86)27-104-67)71(106-29)105-28-40-52(93)53(94)46(81-31(3)85)66(111-40)113-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(112-65(102)32-13-11-12-14-35(32)80)23-79(34,43(87)22-78(33,77)10)73(103)118-72-64(56(97)50(91)38(25-83)110-72)117-70-60(101)62(115-69-59(100)54(95)49(90)37(24-82)108-69)61(30(2)107-70)114-68-58(99)51(92)39(26-84)109-68/h11-15,29-30,34,36-64,66-72,82-84,86-101H,16-28,80H2,1-10H3,(H,81,85)/t29-,30+,34+,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-,66+,67+,68+,69+,70+,71-,72+,76+,77-,78-,79-/m1/s1
SMILES C1[C@]2([C@H](C([C@H](C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(C[C@H]([C@@]1([C@H]2CC([C@H](C1)OC(=O)c1ccccc1N)(C)C)C(=O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)O)O)CO)O)C)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeFabaceaeAlbizia grandibracteata Ref.
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