input word = C00012608

Metabolite InformationStructural formula
Name 6',7'-Didehydro-6'-de(1-hydroxyethyl)-2',3'-epoxy-2',3',7',8'-tetrahydrosatratoxin H
Myrotoxin A
Formula C27H32O9
Mw 500.20463262
CAS RN 99499-16-8
C_ID C00012608 ,
InChIKey MYFXYOGWMOARGF-MFSRWJGONA-N
InChICode InChI=1S/C27H32O9/c1-15-7-8-25-13-32-23(30)22-26(36-22)9-10-31-16(21(26)29)5-3-4-6-20(28)35-17-12-19(34-18(25)11-15)27(14-33-27)24(17,25)2/h4-6,11,17-19,21-22,29H,3,7-10,12-14H2,1-2H3/b6-4-,16-5-/t17-,18-,19-,21+,22-,24+,25?,26?,27+/m1/s1
SMILES C1O/C/2=C\C/C=C\C(=O)O[C@H]3[C@]4([C@@]5([C@@H](C=C(CC5)C)O[C@H](C3)[C@@]34OC3)COC(=O)[C@@H]3[C@@]([C@H]2O)(C1)O3)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
FungiIncertae sedisMyrothecium roridum Ref.
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OrganismMyrothecium roridum
ReferenceJarvis,Tetrahedron Lett.,26,(1985),4859