Standard Compound Records

Database Entry: cq_00533

2D-Structure

3D-Structure

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Basic Information

Name:Creatinine;1-Methylglycocyamidine
Synonyms:Creatinine;1-Methylglycocyamidine;1-Methylhydantoin-2-imide;15231-31-9;2-Imino-1-methylimidazolidin-4-one;45514-66-7;4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-;60-27-5;82016-55-5;AI3-15321;CREATININE;Creatinine (VAN) (8CI);Creatinine,heated;EINECS 200-466-7;NSC 13123;2-amino-1-methyl-5H-imidazol-4-one;HMDB00562;;2-Amino-1-methyl-1,5-dihydroimidazol-4-one;2-Amino-1-methylimidazolin-4-one;Creatine anhydride;2-amino-1,5-dihydro-1-methyl-4H-Imidazol-4-one;krebiozen;2-imino-1-methyl-4-imidazolidinone;1-methyl-2-amino-imidazol-4-one
Molecular Weight:113.11788
Formula:C4H7N3O
CAS:15231-31-9;45514-66-7;60-27-5;82016-55-5
Isomeric SMILES:CN1CC(=O)N=C1N
Canonical SMILES:CN1CC(=O)N=C1N
InChI:InChI=1/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
Experimental Water Solubility:80.1 mg/mL at 16 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:59.6 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.76 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.76 [Predicted by ALOGPS]; -0.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00791
PubChem SID:148940
PubChem CID:588
ChemIDplus:000060275
CHEBI:16737
HMDB:|HMDB00562|
PDB Component ID:
MetaCyc ID:|CREATININE|
UM-BBD ID:
BMRB ID:|creatinine|

NMR related

MMCD Experimental_NMR: expnmr_00156 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00562||

HMDB_EXPERIMENTAL_CNMR: HMDB00562||

HMDB_EXPERIMENTAL_HSQC: HMDB00562||

HMDB_PREDICTED_HNMR: HMDB00562 ||

HMDB_PREDICTED_CNMR: HMDB00562 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413911,9,1044163.0N_AN_A170.3
2N11713,15,1477N_AN_AN_AN_A
3N9513,1266N_AN_AN_AN_A
4N10613,1,255N_AN_AN_AN_A
5C2151111,12,6,72255.8N_AN_A55.1
6C1141011,3,4,51131.8N_AN_A32.1
7C41289,15,833168.5N_AN_A189.9
8O841288N_AN_AN_AN_A
9H6315N_AN_A3.66N_AN_AN_A
10H7315N_AN_A3.66N_AN_AN_A
11H3214N_AN_A2.47N_AN_AN_A
12H4214N_AN_A2.47N_AN_AN_A
13H5214N_AN_A2.47N_AN_AN_A
14H1110N_AN_A6.63N_AN_AN_A
15H2110N_AN_A6.63N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00562||

C12N14 Mass data:113.058911862
C13N14 Mass data:117.072331214
C12N15 Mass data:116.050016542
C13N15 Mass data:120.063435893

Miscellanea

Order_Status:DONE
Organism:ana; atc; atu; bha; bhe; bja; blo; bmb; bme; bms; bqu; cgb; cgl; cpe; ctc; gsu; hma; lin; lmf; lmo; map; mlo; plu; pma; pmm; pmt; rpa; sme; syc; syn; syw; tma; hsa; aau; ava; bbk; bmf; cpf; cpr; cya; cyb; dar; fal; gbe; hne; hwa; ko; lwe; mav; mes; msm; nph; nwi; pca; pmi; pmn; pol; rde; reh; ret; rfr; rpb; rpc; syd; sye; syf; syg; tcx; ter; avar240292; babo262698; bbro518; bmel29459; bmel359391; bpar519; bsui204722; cglu196627-1; cglu196627; cpel335992; cper1502; ctet212717; daro159087; gmet269799; goxy290633; gsul35554; hmar272569; lmon265669; mlot381; msme246196; nwin323098; parc259536; pcar338963; pmar167539; pmar59919; pmar74546; pmar74547; reut264198; rpal258594; rsph272943; save227882; selo1140; selo269084; spom246200; ssol2287; ssp1131-1; ssp1131; ssp84588; stok111955; tcru317025; tmar2336; aba; csa; dsy; jan; mmc; nha; pmb; pmc; pme; pmf; pmg; rpd; rpe; rxy; sit; syr; syx
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: