input word = C00042567

Metabolite InformationStructural formula
Name Grandibracteoside B
Formula C79H122N2O37
Mw 1690.77264293
CAS RN 860021-38-1
C_ID C00042567 ,
InChIKey TYEXOWXYQPZYMV-FHDAOUNMNA-N
InChICode InChI=1S/C79H122N2O37/c1-29-47(87)55(95)63(116-69-59(99)49(89)37(85)26-105-69)71(108-29)107-28-39-51(91)53(93)46(81-31(3)83)66(111-39)114-44-18-19-76(8)41(75(44,6)7)17-20-77(9)42(76)16-15-33-34-21-74(4,5)45(113-65(102)32-13-11-12-14-35(32)80)23-79(34,43(86)22-78(33,77)10)73(103)118-72-64(56(96)52(92)40(112-72)27-106-67-60(100)54(94)50(90)38(24-82)110-67)117-70-61(101)57(97)62(30(2)109-70)115-68-58(98)48(88)36(84)25-104-68/h11-15,29-30,34,36-64,66-72,82,84-101H,16-28,80H2,1-10H3,(H,81,83)/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)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)C)O)O)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)C
Start Substs in Alk. Biosynthesis (Prediction) L-Asp
Organism
Kingdom Family Species Reference
PlantaeFabaceaeAlbizia grandibracteata Ref.
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