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CHEBI:177602 - Rifamexil

ChEBI IDCHEBI:177602
ChEBI NameRifamexil
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H55N3O11S
Net Charge0
Average Mass809.979
Monoisotopic Mass809.35573
SMILESCCN(CC)c1nc2c(s1)c1c(O)c3c(O)c(C)c4c(c32)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4
InChIInChI=1S/C42H55N3O11S/c1-12-45(13-2)41-44-30-27-28-34(49)24(8)37-29(27)39(51)42(10,56-37)54-18-17-26(53-11)21(5)36(55-25(9)46)23(7)33(48)22(6)32(47)19(3)15-14-16-20(4)40(52)43-31(35(28)50)38(30)57-41/h14-19,21-23,26,32-33,36,47-50H,12-13H2,1-11H3,(H,43,52)/b15-14+,18-17+,20-16-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1
InChIKeyQTLQVMGAXZJADU-ZRWMMNBYSA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) Sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Rifamexil (CHEBI:177602) is a naphthothiazole (CHEBI:48903)
IUPAC Name 
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(diethylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Manual XrefsDatabases
16736454ChemSpider
D02552KEGG DRUG
Registry NumbersSources
CAS:113102-19-5ChemIDplus