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Showing CypComp Card for CC01864: NNK (CypBoM Training Set)

Record Information
Version1.0
Creation Date2019-07-14 16:35:21 UTC
Last Updated2019-10-01 21:40:55 UTC
CypComp IDCC01864
Compound Information
NameNNK
Structure ImageFlaqqshrlbfiez uhfffaoysa n
InChIKeyFLAQQSHRLBFIEZ-UHFFFAOYSA-N
PubChem ID47289
CypCompound Information
SetCypBoM Training Set
Bonds of Metabolism (BoMs)
CYP1A2CYP2A6CYP2B6CYP2C8CYP2C9CYP2C19CYP2D6CYP2E1CYP3A4
  • <11,12;Cleavage;R1>
  • <11,H;Oxidation;R1>
  • <13,H;Hydroxylation;R2>
  • <13,12;Cleavage;R2>
  • <12,11;Cleavage;R2>
  • <7,8;Cleavage;R3>
  • <11,12;Cleavage;R1>
  • <11,H;Oxidation;R1>
  • <13,H;Hydroxylation;R2>
  • <13,12;Cleavage;R2>
  • <12,11;Cleavage;R2>
  • <3,N;N-Oxidation;R3>
  • Not Available
  • <11,12;Cleavage;R1>
  • <11,H;Oxidation;R1>
  • <13,H;Hydroxylation;R2>
  • <13,12;Cleavage;R2>
  • <12,11;Cleavage;R2>
  • <3,N;N-Oxidation;R3>
  • <3,N;N-Oxidation;R1>
  • Not Available
  • <3,N;N-Oxidation;R1>
  • <11,12;Cleavage;R1>
  • <11,H;Oxidation;R1>
  • <13,H;Hydroxylation;R2>
  • <13,12;Cleavage;R2>
  • <12,11;Cleavage;R2>
  • <3,N;N-Oxidation;R3>
  • <11,12;Cleavage;R1>
  • <11,H;Oxidation;R1>
  • <3,N;N-Oxidation;R2>
References
  1. Staretz ME, Murphy SE, Patten CJ, Nunes MG, Koehl W, Amin S, Koenig LA, Guengerich FP, Hecht SS: Comparative metabolism of the tobacco-related carcinogens benzo[a]pyrene, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol, and N'- nitrosonornicotine in human hepatic microsomes. Drug Metab Dispos. 1997 Feb;25(2):154-62. [PubMed:9029045 ]
  2. Smith TJ, Guo Z, Guengerich FP, Yang CS: Metabolism of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) by human cytochrome P450 1A2 and its inhibition by phenethyl isothiocyanate. Carcinogenesis. 1996 Apr;17(4):809-13. doi: 10.1093/carcin/17.4.809. [PubMed:8625495 ]
  3. Smith TJ, Guo Z, Gonzalez FJ, Guengerich FP, Stoner GD, Yang CS: Metabolism of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone in human lung and liver microsomes and cytochromes P-450 expressed in hepatoma cells. Cancer Res. 1992 Apr 1;52(7):1757-63. [PubMed:1312898 ]
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