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CHEBI:58032 - anhydrotetracycline zwitterion

ChEBI IDCHEBI:58032
ChEBI Nameanhydrotetracycline zwitterion
Stars
DefinitionZwitterionic form of anhydrotetracycline arising from transfer of a proton from the 2-hydroxy to the tertiary amino group; major species at pH 7.3.
Last Modified6 February 2018
DownloadsMolfile
FormulaC22H22N2O7
Net Charge0
Average Mass426.425
Monoisotopic Mass426.14270
SMILES[H][C@@]12Cc3c(c(O)c4c(O)cccc4c3C)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@H]2[NH+](C)C
InChIInChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
InChIKeyCXCVEERYMJZMMM-DOCRCCHOSA-N
ChEBI Ontology
Outgoing Relation(s)
anhydrotetracycline zwitterion (CHEBI:58032) is a tertiary α-hydroxy ketone (CHEBI:139592)
anhydrotetracycline zwitterion (CHEBI:58032) is a zwitterion (CHEBI:27369)
anhydrotetracycline zwitterion (CHEBI:58032) is tautomer of anhydrotetracycline (CHEBI:17146)
Incoming Relation(s)
anhydrotetracycline (CHEBI:17146) is tautomer of anhydrotetracycline zwitterion (CHEBI:58032)
IUPAC Name 
(1S,4aS,12aS)-3-carbamoyl-1-(dimethylammonio)-4a,6,7-trihydroxy-11-methyl-4,5-dioxo-1,4,4a,5,12,12a-hexahydrotetracen-2-olate
UniProt Name  Source
anhydrotetracyclineUniProt