input word = C00013549

Metabolite InformationStructural formula
Name Axisothiocyanate 1
(1R,3aR,7aR)-Octahydro-1-[(1S)-1-isothiocyanato-2-methylpropyl]-3a-methyl-7-methylene-1H-indene
Formula C16H25NS
Mw 263.17077053
CAS RN 53822-97-2
C_ID C00013549 ,
InChIKey VLHPSDISSNMOQB-AEZOVKHSNA-N
InChICode InChI=1S/C16H25NS/c1-11(2)15(17-10-18)13-7-9-16(4)8-5-6-12(3)14(13)16/h11,13-15H,3,5-9H2,1-2,4H3/t13-,14+,15+,16-/m1/s1
SMILES C=C1CCC[C@]2(C)CC[C@@H]([C@@H](N=C=S)C(C)C)[C@H]12
Start Substs in Alk. Biosynthesis (Prediction) L-Pro L-Arg Cholesterol
Organism
Kingdom Family Species Reference
AnimaliaAxinellidaeAxinella cannabina Ref.
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OrganismAxinella cannabina
ReferenceCafieri,Tetrahedron,29,(1973),4259

Fattorusso,Tetrahedron,31,(1975),269

Iengo,Experientia,33,(1977),11

Inego,Experientia,35,(1979),10