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CHEBI:132727 - 11a-hydroxytetracycline zwitterion

ChEBI IDCHEBI:132727
ChEBI Name11a-hydroxytetracycline zwitterion
Stars
DefinitionA 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.).
Last Modified23 November 2016
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC22H24N2O9
Net Charge0
Average Mass460.439
Monoisotopic Mass460.14818
SMILES[H][C@]12C[C@@]3([H])[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)[C@@]1(O)C(=O)c1c(O)cccc1[C@@]2(C)O
InChIInChI=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
InChIKeyFWVRSACGGAUWNP-BWOONYPSSA-N
ChEBI Ontology
Outgoing Relation(s)
11a-hydroxytetracycline zwitterion (CHEBI:132727) is a an 11a-hydroxytetracyline zwitterion (CHEBI:144645)
11a-hydroxytetracycline zwitterion (CHEBI:132727) is a zwitterion (CHEBI:27369)
11a-hydroxytetracycline zwitterion (CHEBI:132727) is tautomer of 11a-hydroxytetracycline (CHEBI:134017)
Incoming Relation(s)
11a-hydroxytetracycline (CHEBI:134017) is tautomer of 11a-hydroxytetracycline zwitterion (CHEBI:132727)
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
UniProt Name  Source
11a-hydroxytetracyclineUniProt
Manual XrefsDatabases
CPD-19252MetaCyc