input word = C00044796

Metabolite InformationStructural formula
Name Halisulfate 9
Formula C25H40O6S
Mw 468.25455974
CAS RN 577704-98-4
C_ID C00044796 ,
InChIKey NFFYCHHMRWODEA-MZIRKTISNA-N
InChICode InChI=1S/C25H40O6S/c1-18-10-11-21-22(9-6-13-24(21,2)3)25(18,4)14-12-19(17-31-32(27,28)29)7-5-8-20-15-23(26)30-16-20/h9,15,18-19,21H,5-8,10-14,16-17H2,1-4H3,(H,27,28,29)/t18-,19-,21-,25-/m0/s1
SMILES C[C@H]1CC[C@H]2C(=CCCC2(C)C)[C@@]1(C)CCC(CCCC1=CC(=O)OC1)COS(=O)(=O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
AnimaliaDarwinellidaeDarwinella australensis Ref.
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