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

ChEBI IDCHEBI:84572
ChEBI Name27-O-demethylrifamycin SV(1−)
Stars
ASCII Name27-O-demethylrifamycin SV(1-)
DefinitionA 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.).
Last Modified10 April 2015
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC36H44NO12
Net Charge-1
Average Mass682.743
Monoisotopic Mass682.28690
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)Nc2cc(O)c3c4c(c(C)c([O-])c3c2O)O[C@](C)(O/C=C/[C@H](O)[C@H]1C)C4=O
InChIInChI=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
InChIKeyOBIXNJCNRZELPA-FFICIXETSA-M
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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
UniProt Name  Source
27-O-demethylrifamycin SVUniProt
Manual XrefsDatabases
CPD-10237MetaCyc
Citations