CHEBI:652992 - doxycycline HCl

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ChEBI Name doxycycline HCl
ChEBI ID CHEBI:652992
Definition The hydrochloride salt of doxycycline.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:435234
Supplier Information
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Formula C22H25ClN2O8
Net Charge 0
Average Mass 480.89600
Monoisotopic Mass 480.12994
InChI InChI=1S/C22H24N2O8.ClH/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31);1H/t7-,10+,14+,15-,17-,22-;/m0./s1
InChIKey RUYHIJHUVHIMIR-CVHRZJFOSA-N
SMILES [Cl-].[H][C@@]12[C@@H](C)c3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]1([H])[C@H]2O
Roles Classification
Application(s): geroprotector
Any compound that supports healthy aging, slows the biological aging process, or extends lifespan.
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ChEBI Ontology
Outgoing doxycycline HCl (CHEBI:652992) has part doxycycline (CHEBI:50845)
doxycycline HCl (CHEBI:652992) has role geroprotector (CHEBI:176497)
doxycycline HCl (CHEBI:652992) is a hydrochloride (CHEBI:36807)
Incoming doxycycline hyclate (CHEBI:34730) has part doxycycline HCl (CHEBI:652992)
IUPAC Name
(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide hydrochloride
Synonyms Sources
(1S,4aS,11R,11aR,12S,12aR)-3-carbamoyl-2,4a,5,7,12-pentahydroxy-N,N,11-trimethyl-4,6-dioxo-1,4,4a,6,11,11a,12,12a-octahydrotetracen-1-aminium chloride IUPAC
6-desoxy-5-hydroxytetracycline hydrochloride ChemIDplus
α-6-deoxy-5-hydroxytetracycline hydrochloride ChemIDplus
Doxycycline HCl ChEMBL
Manual Xref Database
D07877 KEGG DRUG
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Registry Numbers Types Sources
10592-13-9 CAS Registry Number KEGG DRUG
10592-13-9 CAS Registry Number ChemIDplus
5702728 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
24134630 PubMed citation Europe PMC
Last Modified
29 September 2021