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doxycycline monohydrate

Go to external page http://purl.obolibrary.org/obo/CHEBI_60648

The monohydrate form of doxycycline. A semi-synthetic tetracycline antibiotic, it is used to inhibit bacterial protein synthesis and treat non-gonococcal urethritis and cervicitis, exacerbations of bronchitis in patients with chronic obstructive pulmonary disease (COPD), and adult periodontitis.

Term info

Label

doxycycline monohydrate

Synonyms
  • (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--water (1/1)
database cross reference
Subsets

3_STAR

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--water (1/1) [ IUPAC ]

INN
doxycycline [ ChemIDplus ]

charge

0

formula

C22H26N2O9

has obo namespace

chebi_ontology

has related synonym

doxycycline, doxycycline hydrate

id

CHEBI:60648

inchi

InChI=1S/C22H24N2O8.H2O/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);1H2/t7-,10+,14+,15-,17-,22-;/m0./s1

inchikey

XQTWDDCIUJNLTR-CVHRZJFOSA-N

mass

462.44980

monoisotopicmass

462.16383

smiles

O.[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](N(C)C)[C@]1([H])[C@H]2O

Term relations