input word = C00049701

Metabolite InformationStructural formula
Name Adociasulfate 9
(+)-Adociasulfate 9
Formula C36H54O7S
Mw 630.35902481
CAS RN 252034-37-0
C_ID C00049701 ,
InChIKey BIDYQFHHOZSRAF-AMGZJBBDNA-N
InChICode InChI=1S/C36H54O7S/c1-22(2)9-8-16-36(7)29(38)14-19-34(5)27-12-17-33(4)26(32(27,3)20-15-30(34)42-36)13-18-35(6)28(33)21-23-24(37)10-11-25(31(23)35)43-44(39,40)41/h9-11,26-30,37-38H,8,12-21H2,1-7H3,(H,39,40,41)/t26-,27+,28-,29+,30-,32+,33+,34-,35-,36+/m0/s1
SMILES CC(C)=CCC[C@@]1(C)O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3CC[C@]3(C)c5c(OS(=O)(=O)O)ccc(O)c5C[C@@H]43)[C@]2(C)CC[C@H]1O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaAdocidaeAdocia aculeata Ref.
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OrganismAdocia aculeata
ReferenceKalaitzis,J.Nat.Prod.,62,(1999),1682