Standard Compound Records

Database Entry: cq_00502

2D-Structure

3D-Structure

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Basic Information

Name:Nicotine;(S)-3-(1-methylpyrrolidin-2-yl)pyridine
Synonyms:Nicotine;(S)-3-(1-methylpyrrolidin-2-yl)pyridine;94292-33-8;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;HMDB01001;
Molecular Weight:162.23156
Formula:C10H14N2
CAS:94292-33-8;54-11-5
Isomeric SMILES:CN1CCC[14C@H]1C2=CN=CC=C2
Canonical SMILES:CN1CCCC1C2=CN=CC=C2
InChI:InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
Experimental Water Solubility:1000 mg/mL [SEIDELL,A (1941)]
Predicted Water Solubility:93.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.17 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.87 [Predicted by ALOGPS]; 1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00745
PubChem SID:752807
PubChem CID:175605
ChemIDplus:094292338
CHEBI:17688
HMDB:|HMDB01001||HMDB01934|
PDB Component ID:|NCT|
MetaCyc ID:|NICOTINE|
UM-BBD ID:|c0468|
BMRB ID:|nicotine|

NMR related

MMCD Experimental_NMR: expnmr_00101 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221716,5,6,71140.539.996N_AN_A
2C3191420,17,322123.5130.681N_AN_A
3C3201519,21,444135.5140.659N_AN_A
4C3171219,15,166148.5158.477N_AN_A
5C3181321,15,288149.0159.202N_AN_A
6C2241925,23,10,113323.023.876N_AN_A
7C2252024,26,12,135533.138.405N_AN_A
8C2231824,16,8,97757.858.462N_AN_A
9C4211620,18,2699140.0146.649N_AN_A
10C3262125,21,16,14101070.171.905N_AN_A
11N151017,181111N_A351.548N_AN_A
12N161122,23,261212N_A64.680N_AN_A
13H5522N_AN_A2.273.409N_AN_A
14H6522N_AN_A2.272.396N_AN_A
15H7522N_AN_A2.273.459N_AN_A
16H10724N_AN_A1.543.235N_AN_A
17H11724N_AN_A1.642.636N_AN_A
18H12825N_AN_A1.7553.201N_AN_A
19H13825N_AN_A2.0052.836N_AN_A
20H8623N_AN_A2.24.089N_AN_A
21H9623N_AN_A2.33.154N_AN_A
22H14926N_AN_A3.533.751N_AN_A
23H3319N_AN_A7.428.665N_AN_A
24H4420N_AN_A7.889.526N_AN_A
25H1117N_AN_A8.3710.115N_AN_A
26H2218N_AN_A8.759.973N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01934||

C12N14 Mass data:162.11569846
C13N14 Mass data:172.149246838
C12N15 Mass data:164.109768246
C13N15 Mass data:174.143316624

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko; avar240292; bpse28450; cglu196627-1; cjei306537; cpel335992; cvio243365; gkau235909; hche349521; human; mbar269797; meta; mlot381; nmul323848; npha348780; phal326442; ptor263820; reut264198; rsph272943; selo1140; smel382
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_19815||cq_19081|
Comments: