input word = C00013552

Metabolite InformationStructural formula
Name Axisothiocyanate 4
(1R,3aR,7aR)-Octahydro-1-(1-isothiocyanato-2-methyl-1-propenyl)-3a-methyl-7-methylene-1H-indene
Formula C16H23NS
Mw 261.15512047
CAS RN 62078-11-9
C_ID C00013552 ,
InChIKey VFUDZKKVUZCAQY-ZMBFCCPHNA-N
InChICode InChI=1S/C16H23NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h13-14H,3,5-9H2,1-2,4H3/t13-,14+,16-/m1/s1
SMILES [C@H]12[C@](CCCC1=C)(CC[C@H]2C(=C(C)C)N=C=S)C
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Arg Cholesterol
Organism
Kingdom Family Species Reference
AnimaliaAxinellidaeAxinella cannabina Ref.
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