input word = C00045703

Metabolite InformationStructural formula
Name Brianolide
Formula C24H31ClO10
Mw 514.16057492
CAS RN 131400-39-0
C_ID C00045703 ,
InChIKey PGRWMZUTBYCJHO-UHFFFAOYNA-N
InChICode InChI=1S/C24H31ClO10/c1-7-12-19(32-11(5)27)24(30)9(3)22(29)35-20(24)13(25)8(2)15-16(33-15)18(28)23(12,6)21-17(34-21)14(7)31-10(4)26/h7,9,12-21,28,30H,2H2,1,3-6H3/t7-,9+,12+,13+,14-,15+,16-,17+,18+,19+,20-,21+,23+,24+/m0/s1
SMILES [C@@H]12[C@H]([C@H]([C@H]3[C@@]([C@@H]1O2)([C@@H]([C@@H]1[C@@H](C(=C)[C@H]([C@H]2[C@]([C@@H]3OC(=O)C)([C@@H](C(=O)O2)C)O)Cl)O1)O)C)C)OC(=O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Braiareum stechei Ref.
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OrganismBraiareum stechei
ReferenceKwaw,J.Nat.Prod.,64,(2001),754