CHEBI:201604 - beta-Apooxytetracycline

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name beta-Apooxytetracycline
ChEBI ID CHEBI:201604
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H22N2O8
Net Charge 0
Average Mass 442.424
Monoisotopic Mass 442.13762
InChI InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)
InChIKey DRKMHDAKULCOKQ-UHFFFAOYSA-N
SMILES O=C1C(=C(O)C(N(C)C)C(C1O)C2OC(=O)C=3C2=C(C=4C(=C(O)C=CC4)C3O)C)C(=O)N
ChEBI Ontology
Outgoing beta-Apooxytetracycline (CHEBI:201604) is a naphthofuran (CHEBI:39270)
IUPAC Name
(3S,4S,5R)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[][2]benzouran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
Manual Xref Database
32698317 ChemSpider
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