Tetracycline

AlkaPlorer ID: AK022186

Synonym: 'tetracycline', 'Tetracycline'

IUPAC Name: (4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

Structure

SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)C4=C(O)C=CC=C4[C@@](C)(O)[C@H]3C[C@@H]12

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InChI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

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InChIKey: NWXMGUDVXFXRIG-WESIUVDSSA-N

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Source

Properties Information

Molecule Weight: 444.44000000000017

TPSA: 182.61

MolLogP: 0.6789700000000003

Number of H-Donors: 7

Number of H-Acceptors: 9

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT010400 CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12>>CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)[C@@]3(O)C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 enzymemap_12032