CHEBI:84572 - 27-O-demethylrifamycin SV(1−)

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ChEBI Name 27-O-demethylrifamycin SV(1−) ChEBI ID CHEBI:84572 ChEBI ASCII Name 27-O-demethylrifamycin SV(1-) Definition A phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C36H44NO12 Net Charge -1 Average Mass 682.73460 Monoisotopic Mass 682.28690 InChI InChI=1S/C36H45NO12/c1-15-10-9-11-16(2)35(46)37-22-14-24(40)25-26(31(22)44)30(43)20(6)33-27(25)34(45)36(8,49-33)47-13-12-23(39)17(3)32(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-15,17-19,23,28-29,32,39-44H,1-8H3,(H,37,46)/p-1/b10-9+,13-12+,16-11-/t15-,17+,18+,19+,23-,28-,29+,32+,36-/m0/s1 InChIKey OBIXNJCNRZELPA-FFICIXETSA-M SMILES C[C@H]1\C=C\C=C(C)/C(=O)Nc2cc(O)c3c4C(=O)[C@](C)(Oc4c(C)c([O-])c3c2O)O\C=C\[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@H]1O ChEBI Ontology Outgoing 27-O-demethylrifamycin SV(1−) (CHEBI:84572) is a phenolate anion (CHEBI:50525) 27-O-demethylrifamycin SV(1−) (CHEBI:84572) is conjugate base of 27-O-demethylrifamycin SV (CHEBI:34311) Incoming 27-O-demethylrifamycin SV (CHEBI:34311) is conjugate acid of 27-O-demethylrifamycin SV(1−) (CHEBI:84572) IUPAC Name (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-6,9,17,19,23-pentahydroxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-5-olate Synonym Source 27-O-demethylrifamycin SV UniProt Manual Xref Database CPD-10237 MetaCyc View more database links Citation Type Source 12623077 PubMed citation SUBMITTER Last Modified 10 April 2015