EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:652992 - doxycycline HCl

ChEBI IDCHEBI:652992
ChEBI Namedoxycycline HCl
Stars
DefinitionThe hydrochloride salt of doxycycline.
Secondary ChEBI IDCHEBI:435234
Last Modified29 September 2021
DownloadsMolfile
FormulaC22H25N2O8.Cl
Net Charge0
Average Mass480.901
Monoisotopic Mass480.12994
SMILES[Cl-].[H][C@@]12C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H]([NH+](C)C)[C@]3([H])[C@H]1O)C(=O)c1c(O)cccc1[C@@H]2C
InChIInChI=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
InChIKeyRUYHIJHUVHIMIR-CVHRZJFOSA-N
Roles Classification
Application:
geroprotector  Any compound that supports healthy aging, slows the biological aging process, or extends lifespan.
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
Doxycycline HClChEMBL
(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 chlorideIUPAC
6-desoxy-5-hydroxytetracycline hydrochlorideChemIDplus
α-6-deoxy-5-hydroxytetracycline hydrochlorideChemIDplus
Manual XrefsDatabases
D07877KEGG DRUG
Registry NumbersSources
Reaxys:5702728Reaxys
CAS:10592-13-9ChemIDplus
CAS:10592-13-9KEGG DRUG
Citations