Doxycycline

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Systematic / 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-octahydro-2-tetracenecarboxamide

ID: Reference2734

Other Names: ν-Doxycycline;
6α-Deoxy-5-oxytetracycline;
Adoxa;
Alodox;
Atridox ; more

Formula: C22H24N2O8

Class: Therapeutics/Prescription Drugs Endogenous Metabolites Natural Products/Medicines

Spectral Data

Doxycycline mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Q Exactive Orbitrap; Q Exactive Plus Orbitrap
No. of Spectral Trees 4
No. of Spectra 292
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 3/17/2016 8:51:11 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C22H24N2O8/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)/t7-,10+,14+,15-,17-,22-/m0/s1
InChI Key JBIWCJUYHHGXTC-AKNGSSGZSA-N
Canonical SMILES C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=C(C(=O)[C@]3(C(=C2C(=O)C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O
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Other Names ν-Doxycycline;
6α-Deoxy-5-oxytetracycline;
Adoxa;
Alodox;
Atridox;
Doxcycline anhydrous;
Doxiciclina;
Doxoral;
Doxy;
Doxycin;
Doxycyclin;
Doxycyclinum;
Doxycyline;
Doxyhexal;
Doxylin;
Doxytetracycline;
Jenacyclin;
Liviatin;
Microdox;
Monodox;
Morgidox;
Nicazeldoxykit;
Ocudox;
Oracea;
Periostat;
Supracyclin;
Vibramycin [trade name];
Vibra-tabs;
Vibravenos;
Vibrox;
(4S,4ar,5S,5ar,6R,12as)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide;
(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;
(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-octahydro-naphthacene-2-carboxylic acid amide;
2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-, (4S,4aR,5S,5aR,6R,12aS)-;
5-Hydroxy-α-6-deoxytetracycline

In Other Databases

ChemSpider 10469369
HMDb HMDB14399
KEGG C06973; D07876
ChEBI CHEBI:50845
Wikipedia Doxycycline
DrugBank DB00254