input word = C00003502

Metabolite InformationStructural formula
Name Avenacin A-1
Formula C55H83NO21
Mw 1093.54575872
CAS RN 90547-90-3
C_ID C00003502 ,
InChIKey SYXUBXTYGFJFEH-QZLOENOGNA-N
InChICode InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43+,44-,46-,47-,48-,49-,50?,51-,52-,53+,54-,55+/m0/s1
SMILES C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@]3([C@@H](C1)O3)[C@H]1[C@@]([C@H](C2)O)(C[C@@H]([C@](C1)(C)C=O)OC(=O)c1c(cccc1)NC)C)C)C)C)(C)CO)O[C@H]1[C@H]([C@H]([C@H](CO1)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O
Start Substs in Alk. Biosynthesis (Prediction) Indole-3 GGPP
Organism
Kingdom Family Species Reference
PlantaePoaceaeAvena sativa Ref.
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