Standard Compound Records

Database Entry: cq_00413

2D-Structure

3D-Structure

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Basic Information

Name:Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid
Synonyms:Guanidinoacetate;Guanidinoacetic acid;Glycocyamine;N-Amidinoglycine;Guanidoacetic acid;352-97-6;AI3-17119;Acetic acid, ((aminoiminomethyl)amino)-;Betacyamine;Betasyamine;EINECS 206-529-5;GLYCINE, N-AMIDINO-;GLYCOCYAMINE;Glycine, N-(aminoiminomethyl)-;Glycine, N-amidino- (8CI);Glykocyamin;Guanidine, (carboxymethyl)-;Guanidineacetic acid;Guanidylacetic acid;Guanyl glycine;NSC 1901;2-guanidinoacetic acid;2-(diaminomethylideneamino)ethanoic acid;2-(diaminomethylideneamino)acetic acid;HMDB00128;;(carboxymethyl)-Guanidine;2-[[Amino(imino)methyl]amino]acetate;2-[[Amino(imino)methyl]amino]acetic acid;Guanidineacetate;Guanidoacetate;Guanidylacetate;N-amidino-Glycine;[(aminoiminomethyl)amino]-Acetate;[(aminoiminomethyl)amino]-Acetic acid;a-Guanidinoacetate;a-Guanidinoacetic acid;b-Guanidinoacetate;b-Guanidinoacetic acid
Molecular Weight:117.10658
Formula:C3H7N3O2
CAS:352-97-6
Isomeric SMILES:C(C(=O)O)N=C(N)N
Canonical SMILES:C(C(=O)O)N=C(N)N
InChI:InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
Experimental Water Solubility:3.6 mg/mL at 15 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:18.3 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.57 [Predicted by ALOGPS]; -1.8 [Predicted by PubChem via XLOGP]; -3.93 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00581
PubChem SID:152827
PubChem CID:763
ChemIDplus:000352976
CHEBI:16344
HMDB:|HMDB00128|
PDB Component ID:
MetaCyc ID:|GUANIDOACETIC_ACID|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00336 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00128||

HMDB_EXPERIMENTAL_CNMR: HMDB00128||

HMDB_EXPERIMENTAL_HSQC: HMDB00128||

HMDB_PREDICTED_HNMR: HMDB00128 ||

HMDB_PREDICTED_CNMR: HMDB00128 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C413815,8,922171.5N_AN_AN_A
2C2151013,10,6,71149.4N_AN_AN_A
3O841377N_AN_AN_AN_A
4O9513,187N_AN_AN_AN_A
5N10615,1466N_AN_AN_AN_A
6C414910,11,1233163.0N_AN_AN_A
7N11714,2,344N_AN_AN_AN_A
8N12714,4,554N_AN_AN_AN_A
9H6315N_AN_A2.27N_AN_AN_A
10H7315N_AN_A2.27N_AN_AN_A
11H119N_AN_A12.35N_AN_AN_A
12H2211N_AN_A6.63N_AN_AN_A
13H3211N_AN_A6.63N_AN_AN_A
14H4212N_AN_A6.63N_AN_AN_A
15H5212N_AN_A6.63N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00128||

C12N14 Mass data:117.053826485
C13N14 Mass data:120.063890998
C12N15 Mass data:120.044931164
C13N15 Mass data:123.054995678

Miscellanea

Order_Status:DONE
Organism:cal; dcin; dfru; dncr; dtni; egma; egra; ehvu; emtr; esbi; estu; evvi; ezma; hsa; map; mmu; nwi; pac; ppr; pub; rno; bta; ddha; dre; ecsv; emte; esja; espu; fal; jan; ko; plu; psp; pst; ptr; rde; ter; xla; xtr; cfa; gga; pic; sen; spu
Location:Fridge C UW Box 1 F7
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_14620|
Comments: