Basic information
- CAS
132929-88-5- Standard SMILES
CN1C(=O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1- InChIKey
WALNNKZUGHYSCT-MGKNELHOSA-N- Molecular formula
- C16H20N2O8
- Average molar mass
- 368.34 g/mol
- Monoisotopic mass
- 368.1219656
Overview
Trans-3-hydroxycotinine beta-D-glucuronide is a beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite and a human urinary metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines and a member of pyrrolidin-2-ones. It is functionally related to a trans-3-hydroxycotinine. It is a conjugate acid of a trans-3-hydroxycotinine beta-D-glucuronide(1-).
Names & identifiers
- Preferred name
- trans-3'-Hydroxycotinine-O-glucuronide
- IUPAC
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,5S)-1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl]oxyoxane-2-carboxylic acid
- English name
- trans-3'-Hydroxycotinine-O-β-D-glucuronide
- Molecular formula
- C16H20N2O8
- Molecular weight
- 368.34
Names & synonyms
trans-3'-Hydroxycotinine-O-glucuronide3HC-Gluc3'-Hydroxycotnine-glucuronideCHEBI:133206DTXSID401578603-Hydroxycotinine glucuronidetrans-3-hydroxycotinine beta-D-glucuronide(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl beta-D-glucopyranosiduronic acidbeta-D-Glucopyranosiduronic acid, 1-methyl-2-oxo-5-(3-pyridinyl)-3-pyrrolidinyl, (3R-trans)-RefChem:190607DTXCID2080351132929-88-5
Show more names
trans-3'-Hydroxycotinine O--D-glucuronidetrans-3'-Hydroxycotinine-O-β-D-glucuronidetrans-3'-Hydroxy Cotinine O-β-D-Glucuronide1-O-(trans-3-Hydroxycotinine)-b-D-glucuronide(3R,5S)-1-Methyl-2-oxo-5-(3-pyridinyl)-3-pyrrolidinyl1-O-(trans-3-Hydroxycotinine)-b-D-glucuronide ammonium saltβ-D-Glucopyranosiduronic acid, (3R,5S)-1-methyl-2-oxo-5-(3-pyridinyl)-3-pyrrolidinyl
3-HC-Gluctrans-3'-Hydroxy Cotinine N-b-D-Glucuronide(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,5S)-1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl]oxyoxane-2-carboxylic acidtrans-3'-Hydroxy Cotinine O-beta-D-GlucuronideSCHEMBL30615212132929-88-5(free base)MH07437trans-3a(2)-Hydroxycotinine-O-glucuronide
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 546
Physicochemical properties
- Melting point
- 180 · 180-182°C
- Boiling point
- 699.2 · 699.2±55.0 °C(Predicted)
- Density
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under Inert Atmosphere
- solubility
- Methanol (Slightly), Water (Slightly)
- pka
- 2.78 · 2.78±0.70(Predicted)
- form
- Solid
- color
- White to Pale Beige
- Stability
- Hygroscopic
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesA nicotine metabolite
UsesA Nicotine (N412420) metabolite. Carcinogen.
Suppliers5 total
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Additional notes
DefinitionChEBI: A beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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