input word = C00039332

Metabolite InformationStructural formula
Name Halisulfate 7
Formula C25H40O5S
Mw 452.25964512
CAS RN 246868-55-3
C_ID C00039332 ,
InChIKey OYRXLPLXKXDHJP-VSTPSISTNA-N
InChICode InChI=1S/C25H40O5S/c1-19-10-11-22-23(9-6-14-24(22,2)3)25(19,4)15-12-20(18-30-31(26,27)28)7-5-8-21-13-16-29-17-21/h9,13,16-17,19-20,22H,5-8,10-12,14-15,18H2,1-4H3,(H,26,27,28)/t19-,20+,22-,25-/m1/s1
SMILES [C@H]1(CC[C@@H]2C(=CCCC2(C)C)[C@@]1(CC[C@@H](COS(=O)(=O)O)CCCc1cocc1)C)C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Coscinoderma sp. Ref.
--Spongia irregularis Ref.
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