input word = C00050852

Metabolite InformationStructural formula
Name Isaindigodione
Formula C18H18N2O4
Mw 326.12665708
CAS RN 445486-67-9
C_ID C00050852
InChIKey NQERWOOKLAVABA-UHFFFAOYNA-N
InChICode InChI=1S/C18H18N2O4/c1-10-15(16(22)23)14(21)9-11-5-4-8-18(20(10)11)12-6-2-3-7-13(12)19-17(18)24/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,19,24)(H,22,23)
SMILES CC1=C(OC=O)C(=O)CC2CCCC3(C(=O)Nc4ccccc43)N12
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeCruciferaeIsatis indigotica Ref.
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OrganismIsatis indigotica
ReferenceLiu, et al., Chinese Traditional and Herbal Drugs(Zhongcaoyao), 33, (2002), 97