input word = C00012589

Metabolite InformationStructural formula
Name [2'E,7'R(R),8R]-2',3'-Didehydro-7'-deoxo-2'-deoxy-4',8-dihydroxy-7'-(1-hydroxyethyl)verrucarin A
Baccharinoid B 13
Formula C29H38O10
Mw 546.24649744
CAS RN 105563-56-2
C_ID C00012589 ,
InChIKey VGCNZUXIPJGZEF-SIBWDUHQNA-N
InChICode InChI=1S/C29H38O10/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/h5-10,18-24,30-32H,11-15H2,1-4H3/b7-5+,8-6+,17-10+/t18-,19+,20+,21+,22+,23-,24+,27+,28-,29-/m1/s1
SMILES C\1=C/C=C/C(=O)O[C@@H]2[C@]3([C@]4(COC(=O)/C=C(/[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.
zoom in