CHEBI:77906 - minocycline zwitterion

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name minocycline zwitterion
ChEBI ID CHEBI:77906
Definition A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).
Stars This entity has been manually annotated by the ChEBI Team.
Submitter KAX
Supplier Information
Download Molfile XML SDF
Formula C23H27N3O7
Net Charge 0
Average Mass 457.47640
Monoisotopic Mass 457.185
InChI InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1
InChIKey DYKFCLLONBREIL-KVUCHLLUSA-N
SMILES CN(C)c1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C4=O
ChEBI Ontology
Outgoing minocycline zwitterion (CHEBI:77906) is a zwitterion (CHEBI:27369)
minocycline zwitterion (CHEBI:77906) is conjugate acid of minocycline(1−) (CHEBI:71337)
minocycline zwitterion (CHEBI:77906) is tautomer of minocycline (CHEBI:50694)
Incoming minocycline(1−) (CHEBI:71337) is conjugate base of minocycline zwitterion (CHEBI:77906)
minocycline (CHEBI:50694) is tautomer of minocycline zwitterion (CHEBI:77906)
IUPAC Name
(1S,4aS,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-1-(dimethylazaniumyl)-4a,5,7-trihydroxy-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-2-olate
Synonym Source
minocycline UniProt
Last Modified
11 June 2014