input word = C00012679

Metabolite InformationStructural formula
Name Roritoxin B
Formula C29H34O11
Mw 558.21011193
CAS RN 102852-49-3
C_ID C00012679 ,
InChIKey WWNGAYLSKFTSBS-HJIKTHEYNA-N
InChICode InChI=1S/C29H34O11/c1-15-6-8-26-13-34-23(33)21-28(40-21)9-10-35-27(20(31)22(32)39-24(27)28)7-4-3-5-19(30)38-16-12-18(37-17(26)11-15)29(14-36-29)25(16,26)2/h3-5,7,11,16-18,20-22,24,31-32H,6,8-10,12-14H2,1-2H3/b5-3+,7-4+/t16-,17+,18+,20+,21-,22+,24-,25+,26+,27+,28-,29+/m0/s1
SMILES [C@]12([C@@H]3O[C@@H]4C=C(CC[C@@]54[C@]1([C@@H](OC(=O)/C=C/C=C/[C@]14[C@@H]([C@@]6([C@H](C(=O)OC5)O6)CCO4)O[C@H]([C@H]1O)O)C3)C)C)CO2
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
FungiIncertae sedisMyrothecium roridum Ref.
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OrganismMyrothecium roridum
ReferenceHayakawa,J.Antibiot.,28,(1975),550

Jarvis,J.Org.Chem.,51,(1986),2906