input word = C00040517

Metabolite InformationStructural formula
Name Toxicol A
Formula C36H54O9S2
Mw 694.32092478
CAS RN 149764-31-8
C_ID C00040517 ,
InChIKey KBJNRFNNBMDFFK-UHFFFAOYNA-N
InChICode InChI=1S/C36H54O9S2/c1-31(2)15-8-16-36(7)27(31)13-19-35(6)29(43-36)14-20-34(35,5)24-12-17-32(3)23(24)11-18-33(4)28(32)21-22-25(44-46(37,38)39)9-10-26(30(22)33)45-47(40,41)42/h9-10,23-24,27-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42)/t23-,24+,27-,28-,29+,32+,33+,34+,35+,36+/m1/s1
SMILES [C@H]12[C@](CC[C@H]3[C@@]1(CC[C@@H]3[C@@]1(CC[C@H]3[C@@]1(CC[C@H]1[C@@](O3)(CCCC1(C)C)C)C)C)C)(c1c(C2)c(ccc1OS(=O)(=O)O)OS(=O)(=O)O)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Toxiclona toxius Ref.
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OrganismToxiclona toxius
ReferenceNakao,J.Nat.Prod.,70,(2007),689