CHEBI:15808 - 12-dehydrotetracycline

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ChEBI Name 12-dehydrotetracycline
ChEBI ID CHEBI:15808
Definition The 12-dehydro derivative of tetracycline.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:11316, CHEBI:739, CHEBI:19136
Supplier Information ChemicalBook:CB8292656, ChemicalBook:CB5208584, eMolecules:475163, ZINC000008437654
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Formula C22H22N2O8
Net Charge 0
Average Mass 442.41876
Monoisotopic Mass 442.13762
InChI InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1
InChIKey DUAVZCXHIINBQU-ILGMQVKHSA-N
SMILES [H][C@@]12CC3=C(C(=O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
Roles Classification
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via tetracyclines )
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ChEBI Ontology
Outgoing 12-dehydrotetracycline (CHEBI:15808) is a tertiary α-hydroxy ketone (CHEBI:139592)
12-dehydrotetracycline (CHEBI:15808) is a tetracyclines (CHEBI:26895)
12-dehydrotetracycline (CHEBI:15808) is tautomer of 12-dehydrotetracycline zwitterion (CHEBI:57522)
Incoming 12-dehydrotetracycline zwitterion (CHEBI:57522) is tautomer of 12-dehydrotetracycline (CHEBI:15808)
IUPAC Name
(4S,4aS,6S,12aS)-4-dimethylamino-3,6,10,12a-tetrahydroxy-6-methyl-1,11,12-trioxo-1,4,4a,5,6,11,12,12a-octahydrotetracene-2-carboxamide
Synonyms Sources
12-Dehydrotetracycline KEGG COMPOUND
12-Dehydrotetracycline KEGG COMPOUND
Manual Xref Database
C03206 KEGG COMPOUND
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Last Modified
06 February 2018