input word = C00048710

Metabolite InformationStructural formula
Name Exiguaquinol
Formula C22H21NO12S2
Mw 555.0505166
CAS RN 1033618-06-2
C_ID C00048710 ,
InChIKey VKBAQAIYPKZCSM-WFSMOUHYNA-N
InChICode InChI=1S/C22H21NO12S2/c1-21-5-4-15(25)17-19(27)23(6-7-36(29,30)31)20(28)22(17,21)18(26)12-8-10-11(9-13(12)21)16(3-2-14(10)24)35-37(32,33)34/h2-3,8-9,17,19,24,27H,4-7H2,1H3,(H,29,30,31)(H,32,33,34)/t17-,19+,21-,22+/m0/s1
SMILES C[C@@]12CCC(=O)[C@H]3[C@@H](O)N(CCS(=O)(=O)O)C(=O)[C@]31C(=O)c1cc3c(O)ccc(OS(=O)(=O)O)c3cc12
Start Substs in Alk. Biosynthesis (Prediction) L-Tyr
Organism
Kingdom Family Species Reference
--Neopetrosia exigua Ref.
zoom in