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CHEBI:212266 - 16-demethylrifamycin S

ChEBI IDCHEBI:212266
ChEBI Name16-demethylrifamycin S
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H43NO12
Net Charge0
Average Mass681.735
Monoisotopic Mass681.27853
SMILESCO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIInChI=1S/C36H43NO12/c1-16-11-9-10-12-25(40)37-22-15-23(39)26-27(32(22)44)31(43)20(5)34-28(26)35(45)36(7,49-34)47-14-13-24(46-8)17(2)33(48-21(6)38)19(4)30(42)18(3)29(16)41/h9-19,24,29-30,33,41-43H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13?/t16-,17+,18+,19+,24-,29-,30+,33+,36-/m0/s1
InChIKeyKVLDCGUGRFRGTB-PDRYZKAASA-N
Species of MetaboliteComponentSourceComments
Micromonosporaspecies TP-A0468 (ncbitaxon:1182970) - PubMed (30530711)
ChEBI Ontology
Outgoing Relation(s)
16-demethylrifamycin S (CHEBI:212266) is a naphthofuran (CHEBI:39270)
IUPAC Name 
[(7S,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18-hexamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate