Metacycline

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Systematic / IUPAC Name: (4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydro-2-tetracenecarboxamide

ID: Reference9946

Other Names: Methacycline;
Methacyclinum;
Rondomycin;
Bialatan;
Methylenecycline ; more

Formula: C22H22N2O8

Spectral Data

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

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP
No. of Spectral Trees 1
No. of Spectra 795
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/18/2020 12:23:30 PM
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Identificators

InChI InChI=1S/C22H22N2O8/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/h4-6,10,14-15,17,25,27-29,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1
InChI Key MHIGBKBJSQVXNH-IWVLMIASSA-N
Canonical SMILES CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)c4cccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)O
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Other Names Methacycline;
Methacyclinum;
Rondomycin;
Bialatan;
Methylenecycline;
tri-Methacycline;
Methacycline base;
6-Methyleneoxytetracycline;
6-Methylene-5-oxytetracycline;
6-Methylene-5-hydroxytetracycline;
6-Deoxy-6-demethyl-6-methylene-5-oxytetracycline;
6-Demethyl-6-deoxy-5-hydroxy-6-methylenetetracycline;
Metacycline hydrochloride;
[4S-(4a,4aa,5a,5aa,12aa)]-4-Dimethylamino-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-2-naphthacenecarboxamide;
(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylidene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
(4S,4aR,5S,5aR,12aS)-4-(Dimethylamino)-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide;
2-Naphthacenecarboxamide,4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-,(4S,4aR,5S,5aR,12aS)-

In Other Databases

ChEBI CHEBI:6805
DrugBank DB00931
KEGG C07654
ChemSpider 10468596
PubChem 224086815
Wikipedia Metacycline
ChEMBL CHEMBL249837