Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009884

Phytochemical name: Tetracycline

Synonymous chemical names:
tetracycline

External chemical identifiers:
CID:CID_54675776, ZINC:ZINC000100303069, SureChEMBL:SCHEMBL21271987

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Chemical structure information

SMILES:
CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C

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

InChIKey:
NWXMGUDVXFXRIG-WESIUVDSSA-N

DeepSMILES:
CN[C@@H]C=O)C=C[C@@][C@H]6C[C@H]C=CO)cc[C@@]6C)O))cccc6O))))))))C6=O))))))O))O))C=O)N)))))C

Functional groups:
CN(C)C, CC(=O)C(C(N)=O)=C(O)C, cC(O)=C(C)C(=O)C, CO, cO

Link to spectral information:
MSBNK-ACES_SU-AS000670, MSBNK-Eawag-EQ323501, MSBNK-Eawag-EQ323502, MSBNK-Eawag-EQ323552, MSBNK-Eawag-EQ323553, MSBNK-Eawag-EQ323555

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(=O)C3=Cc4ccccc4CC3CC2C1

Scaffold Graph/Node level:
OC1CCC2C(C1)CC1CC3CCCCC3CC1C2O

Scaffold Graph level:
CC1CCC2C(C1)CC1CC3CCCCC3CC1C2C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tetracyclines

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Tetracyclines

NP-Likeness score: 1.341

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Chemical structure download