Terminology Service for NFDI4Health
JSON

11a-hydroxytetracycline zwitterion

Go to external page http://purl.obolibrary.org/obo/CHEBI_132727

A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxytetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).

Term info

Label

11a-hydroxytetracycline zwitterion

Synonyms
  • (1S,4aR5aS,11S,11aR,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5a,7,11-tetrahydroxy-11-methyl-4,5,6-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-olate
database cross reference
Subsets

3_STAR

IUPAC NAME
(1S,4aR5aS,11S,11aR,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,5a,7,11-tetrahydroxy-11-methyl-4,5,6-trioxo-1,4,4a,5,5a,6,11,11a,12,12a-decahydrotetracen-2-olate [ IUPAC ]

charge

0

formula

C22H24N2O9

has obo namespace

chebi_ontology

has related synonym

11a-hydroxytetracycline

id

CHEBI:132727

inchi

InChI=1S/C22H24N2O9/c1-20(31)8-5-4-6-10(25)12(8)16(27)22(33)11(20)7-9-14(24(2)3)15(26)13(18(23)29)17(28)21(9,32)19(22)30/h4-6,9,11,14,25-26,31-33H,7H2,1-3H3,(H2,23,29)/t9-,11+,14-,20+,21+,22-/m0/s1

inchikey

FWVRSACGGAUWNP-BWOONYPSSA-N

mass

460.435

monoisotopicmass

460.14818

smiles

C12=CC=CC(=C1C([C@]3([C@](C[C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])([C@]2(C)O)[H])O)=O)O