Standard Compound Records

Database Entry: cq_00216

2D-Structure

3D-Structure

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Basic Information

Name:Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine
Synonyms:Creatine;alpha-Methylguanidino acetic acid;Methylglycocyamine;(alpha-Methylguanido)acetic acid;57-00-1;AI3-15320;CREATINE;Creatin;Creatine (8CI);Creatine, hydrate;EINECS 200-306-6;Glycine, N-(aminoiminomethyl)-N-methyl-;Kreatin;Krebiozon;N-Amidinosarcosine;N-Methyl-N-guanylglycine;NSC 8752;Pyrolysate;2-(amidino-methyl-amino)acetic acid;2-(carbamimidoyl-methyl-amino)ethanoic acid;2-(carbamimidoyl-methyl-amino)acetic acid;HMDB00064;;((amino(imino)methyl)(methyl)amino)acetate;((amino(imino)methyl)(methyl)amino)acetic acid;(alpha-Methylguanido)acetate;Cosmocair C 100;Creatine hydrate;Methylguanidoacetate;Methylguanidoacetic acid;N-(Aminoiminomethyl)-N-Methyl-Glycine;Phosphagen;[[Amino(imino)methyl](methyl)amino]acetate;[[Amino(imino)methyl](methyl)amino]acetic acid;methylguanidinoacetic acid
Molecular Weight:131.13316
Formula:C4H9N3O2
CAS:57-00-1
Isomeric SMILES:CN(CC(=O)O)C(=N)N
Canonical SMILES:CN(CC(=O)O)C(=N)N
InChI:InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
Experimental Water Solubility:13.3 mg/mL at 18 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.11 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.2 [Predicted by PubChem via XLOGP]; -1.58 [Predicted by ALOGPS]; -3.72 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00300
PubChem SID:148804
PubChem CID:586
ChemIDplus:000057001
CHEBI:16919
HMDB:|HMDB00064|
PDB Component ID:|CRN|
MetaCyc ID:|CREATINE|
UM-BBD ID:
BMRB ID:|creatine|

NMR related

MMCD Experimental_NMR: expnmr_00037 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00064||

HMDB_EXPERIMENTAL_CNMR: HMDB00064||

HMDB_EXPERIMENTAL_HSQC: HMDB00064||

HMDB_PREDICTED_HNMR: HMDB00064 ||

HMDB_PREDICTED_CNMR: HMDB00064 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N141018,16,1777N_A68.119N_AN_A
2C2181414,15,8,92250.352.259N_AN_A
3C4161214,13,1244158.0162.060N_AN_A
4C1171314,5,6,71131.735.835N_AN_A
5C4151118,11,1033173.0186.175N_AN_A
6N13916,3,455N_A79.206N_AN_A
7N12816,265N_A189.641N_AN_A
8O11715,188N_AN_AN_AN_A
9O1061598N_AN_AN_AN_A
10H8518N_AN_A3.496.841N_AN_A
11H9518N_AN_A3.494.044N_AN_A
12H5417N_AN_A2.474.359N_AN_A
13H6417N_AN_A2.473.596N_AN_A
14H7417N_AN_A2.474.142N_AN_A
15H3313N_AN_A6.632.752N_AN_A
16H4313N_AN_A6.633.857N_AN_A
17H2212N_AN_A7.846.488N_AN_A
18H1111N_AN_A12.356.287N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00064||

C12N14 Mass data:131.069476549
C13N14 Mass data:135.0828959
C12N15 Mass data:134.060581228
C13N15 Mass data:138.074000579

Miscellanea

Order_Status:DONE
Organism:ana; atc; atu; bha; bhe; bja; blo; bmb; bme; bms; bqu; cal; cpe; ctc; dcin; dfru; dtni; egma; egra; ehvu; emtr; epta; esbi; estu; evvi; ezma; gga; gsu; hma; hsa; lin; lmf; lmo; map; mlo; mmu; plu; pma; pmm; pmt; pub; rno; rpa; rsp; sil; sme; syc; syn; syw; tma; aau; ava; bbk; bmf; bta; cpf; cpr; cya; cyb; dame; dar; ddha; dps; dre; ecsv; emte; esja; espu; fal; gbe; hne; hwa; ko; lwe; mav; mes; msm; nph; nwi; pca; pmi; pmn; pol; ptr; rde; reh; ret; rfr; rpb; rpc; syd; sye; syf; syg; tcx; ter; xla; xtr; avar240292; babo262698; bbro518; bhal86665; bmel29459; bmel359391; bpar519; bsui204722; cpel335992; cper1502; ctet212717; daro159087; gkau235909; gmet269799; gsul35554; hmar272569; human; lmon265669; mlot381; msme246196; nwin323098; oihe182710; pcar338963; pmar167539; pmar59919; pmar74546; pmar74547; reut264198; rpal258594; rsph272943; save227882; selo1140; selo269084; sepi176280; spom246200; ssp1131-1; ssp1131; ssp84588; sthe292459; tcru317025; tmar2336; tten119072; aba; cfa; csa; dsy; jan; mmc; nha; pic; pmb; pmc; pme; pmf; pmg; rpd; rpe; rxy; sit; spu; syr; syx
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: