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27-O-demethylrifamycin SV(1-)

Go to external page http://purl.obolibrary.org/obo/CHEBI_84572

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.).

Term info

Label

27-O-demethylrifamycin SV(1-)

Synonyms
  • (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
database cross reference
Subsets

3_STAR

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 [ IUPAC ]

charge

-1

formula

C36H44NO12

has obo namespace

chebi_ontology

has related synonym

27-O-demethylrifamycin SV

id

CHEBI:84572

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

mass

682.73460

monoisotopicmass

682.28690

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