input word = C00012584

Metabolite InformationStructural formula
Name [4'R,7'R(S),8R]-7'-Deoxo-2'-deoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)verrucarin A
Baccharin B2
Baccharinoid B 2
Isobaccharol
Formula C29H40O10
Mw 548.2621475
CAS RN 71748-64-6
C_ID C00012584 ,
InChIKey PYYBXMVTBWYBDY-KQQUZDAGNA-N
InChICode InChI=1S/C29H40O10/c1-16-9-23-28(12-19(16)31)14-36-26(34)10-17(2)20(32)13-35-21(18(3)30)7-5-6-8-25(33)39-22-11-24(38-23)29(15-37-29)27(22,28)4/h5-9,17-24,30-32H,10-15H2,1-4H3/b7-5+,8-6+/t17-,18+,19+,20-,21-,22-,23+,24-,27-,28+,29+/m0/s1
SMILES C\1=C/C=C/C(=O)O[C@@H]2[C@]3([C@]4(COC(=O)C[C@@H]([C@H](CO[C@@H]1[C@H](O)C)O)C)[C@H](O[C@H]([C@@]13CO1)C2)C=C([C@@H](C4)O)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeAsteraceaeBaccharis megapotamica Ref.
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OrganismBaccharis megapotamica
ReferenceJarvis,J.Nat.Prod.,50,(1987),815