CHEBI:142709 - 11a-hydroxytigecycline(1+)

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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 11a-hydroxytigecycline(1+)
ChEBI ID CHEBI:142709
Definition Major species at pH 7.3
Stars This entity has been manually annotated by a third party.
Submitter Anne Morgat
Supplier Information
Download Molfile XML SDF
Formula C29H40N5O9
Net Charge +1
Average Mass 602.664
Monoisotopic Mass 602.28205
InChI InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36-37,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1
InChIKey RKNGHEJZSVXSDR-GAABGNNBSA-O
SMILES C1(C(=C([C@H]([C@@]2(C[C@@]3(CC4=C(C=C(C(=C4C([C@@]3(C([C@]12O)=O)O)=O)O)NC(C[NH2+]C(C)(C)C)=O)N(C)C)[H])[H])[NH+](C)C)[O-])C(=O)N)=O
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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 11a-hydroxytigecycline(1+) (CHEBI:142709) has functional parent tigecycline (CHEBI:149836)
11a-hydroxytigecycline(1+) (CHEBI:142709) is a tetracyclines (CHEBI:26895)
Synonym Source
11a-hydroxytigecycline UniProt
Manual Xref Database
CPD-19261 MetaCyc accession
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Citation Waiting for Citations Type Source
21402075 PubMed citation SUBMITTER