Standard Compound Records

Database Entry: cq_10869

2D-Structure

3D-Structure

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Basic Information

Name:Cotinine
Synonyms:cotinine;Cotinine;(-)-Cotinine;(S)-Cotinine;1-Methyl-5-(3-pyridinyl)-2-pyrrolidinone;2-Pyrrolidinone, 1-methyl-5-(3-pyridinyl)-, (S)-;NISTC486566;S-(-)-Cotinine;1-methyl-5-(3-pyridyl)pyrrolidin-2-one;1-methyl-5-pyridin-3-yl-pyrrolidin-2-one;HMDB01046;
Molecular Weight:176.21508
Formula:C10H12N2O
CAS:486-56-6
Isomeric SMILES:CN1C(CCC1=O)C2=CN=CC=C2
Canonical SMILES:CN1C(CCC1=O)C2=CN=CC=C2
InChI:InChI=1/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:110 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.07 [LI,NY & GORROD,JW (1992)]
Predicted LogP(octanol-water):0.40 [Predicted by ALOGPS]; 0.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:35227
PubChem CID:408
ChemIDplus:
CHEBI:
HMDB:|HMDB01046|
PDB Component ID:
MetaCyc ID:|CPD-2742|
UM-BBD ID:
BMRB ID:|cotinine|

NMR related

MMCD Experimental_NMR: expnmr_00600 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01046||

HMDB_EXPERIMENTAL_HSQC: HMDB01046||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O139201313N_AN_AN_AN_A
2N151122,25,201212N_AN_AN_AN_A
3N141017,161111N_AN_AN_AN_A
4C1221815,5,6,71131.7N_AN_A28.3
5C3252115,24,21,129963.0N_AN_A62.1
6C2242025,23,10,114428.2N_AN_A28.4
7C2231924,20,8,95529.6N_AN_A29.9
8C4201613,15,231010173.5N_AN_A175.2
9C4211725,17,1988140.0N_AN_A136.5
10C3171314,21,277149.0N_AN_A149.7
11C3161214,18,166148.5N_AN_A148.4
12C3191521,18,433135.5N_AN_A133.7
13C3181416,19,322123.5N_AN_A124.0
14H5522N_AN_A2.9N_AN_AN_A
15H6522N_AN_A2.9N_AN_AN_A
16H7522N_AN_A2.9N_AN_AN_A
17H12825N_AN_A4.68N_AN_AN_A
18H10724N_AN_A2.165N_AN_AN_A
19H11724N_AN_A2.415N_AN_AN_A
20H8623N_AN_A2.18N_AN_AN_A
21H9623N_AN_A2.28N_AN_AN_A
22H2217N_AN_A8.75N_AN_AN_A
23H1116N_AN_A8.37N_AN_AN_A
24H4419N_AN_A7.88N_AN_AN_A
25H3318N_AN_A7.42N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01046||

C12N14 Mass data:176.094963018
C13N14 Mass data:186.128511396
C12N15 Mass data:178.089032804
C13N15 Mass data:188.122581182

Miscellanea

Order_Status:DONE
Organism:hsa; avar240292; bpse28450; cglu196627-1; cjei306537; cvio243365; human; mbar269797; mlot381; nmul323848; npha348780; ptor263820; rsph272943; selo1140; smel382
Location:Fridge C UW Box 7 C4
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:
Comments: