input word = C00044420

Metabolite InformationStructural formula
Name 12-epi-Scalarin
Formula C27H40O5
Mw 444.28757439
CAS RN 64825-79-2
C_ID C00044420 ,
InChIKey VLFJWLVMFJQJEU-XSJLQJDONA-N
InChICode InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20+,21+,23+,25-,26+,27+/m0/s1
SMILES CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]3[C@@]12C
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
--Spongia agaricina Ref.
--Spongia sp. Ref.
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