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oxytetracycline zwitterion

Go to external page http://purl.obolibrary.org/obo/CHEBI_133011

A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group of oxytetracycline; major species at pH 7.3.

Term info

Label

oxytetracycline zwitterion

Synonyms
  • (1S,4aS,11S,11aR,12S,12aR)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
database cross reference
Subsets

3_STAR

IUPAC NAME
(1S,4aS,11S,11aR,12S,12aR)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5,7,11,12-pentahydroxy-11-methyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate [ IUPAC ]

charge

0

formula

C22H24N2O9

has obo namespace

chebi_ontology

has related synonym

oxytetracycline

id

CHEBI:133011

inchi

InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

inchikey

IWVCMVBTMGNXQD-PXOLEDIWSA-N

mass

460.435

monoisotopicmass

460.14818

smiles

[C@@]12([C@](C(=C3C(C=4C(=CC=CC4[C@@]([C@]3([C@@H]1O)[H])(C)O)O)=O)O)(C(C(C(N)=O)=C([C@H]2[NH+](C)C)[O-])=O)O)[H]