input word = C00045972

Metabolite InformationStructural formula
Name Globuloside A
(-)-Globuloside A
Formula C42H50O21
Mw 890.28445866
CAS RN 325828-54-4
C_ID C00045972 ,
InChIKey LDFIBOKATYKROB-FDXHPYHBNA-N
InChICode InChI=1S/C42H50O21/c1-18(45)55-15-20-8-9-21-23(16-56-38(27(20)21)61-40-33(51)32(50)30(48)24(13-43)58-40)37(53)60-35-31(49)25(14-44)59-41(34(35)52)62-39-28-22(11-12-54-39)29(47)36-42(28,63-36)17-57-26(46)10-7-19-5-3-2-4-6-19/h2-7,10-12,16,21-22,24-25,28-36,38-41,43-44,47-52H,8-9,13-15,17H2,1H3/b10-7+/t21-,22+,24-,25-,28-,29+,30-,31-,32+,33-,34-,35+,36+,38+,39+,40+,41+,42-/m1/s1
SMILES [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]1C2=C(CC[C@@H]2C(=CO1)C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O[C@H]1[C@H]2[C@H](C=CO1)[C@@H]([C@H]1[C@@]2(O1)COC(=O)/C=C/c1ccccc1)O)CO)O)COC(=O)C)CO)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeGlobulariaceaeGlobularia trichosantha Ref.
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OrganismGlobularia trichosantha
ReferenceCalis,J.Nat.Prod.,64,(2001),60