Standard Compound Records

Database Entry: cq_01653

2D-Structure

3D-Structure

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Basic Information

Name:N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine
Synonyms:N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine;2140-03-6;Glycine, N-(iminomethyl)-;NSC 90354;2-(aminomethyleneamino)acetic acid;2-(aminomethylideneamino)ethanoic acid;2-(aminomethylideneamino)acetic acid;N-formimino-glycine;formimino-glycine;formimino-gly
Molecular Weight:102.09194
Formula:C3H6N2O2
CAS:2140-03-6
Isomeric SMILES:C(C(=O)O)N=CN
Canonical SMILES:C(C(=O)O)N=CN
InChI:InChI=1/C3H6N2O2/c4-2-5-1-3(6)7/h2H,1H2,(H2,4,5)(H,6,7)
Experimental Water Solubility:
Predicted Water Solubility:16.18 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02718
PubChem SID:674049
PubChem CID:908
ChemIDplus:002140036
CHEBI:18415
HMDB:
PDB Component ID:
MetaCyc ID:|N-FORMIMINO-GLYCINE|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2131112,9,5,61158.5N_AN_AN_A
2C4121013,7,833171.5N_AN_AN_A
3N9713,1155N_AN_AN_AN_A
4O751266N_AN_AN_AN_A
5O8612,176N_AN_AN_AN_A
6C31199,10,422163.0N_AN_AN_A
7N10811,2,344N_AN_AN_AN_A
8H5413N_AN_A2.27N_AN_AN_A
9H6413N_AN_A2.27N_AN_AN_A
10H118N_AN_A12.35N_AN_AN_A
11H4311N_AN_A7.5N_AN_AN_A
12H2210N_AN_A2.0N_AN_AN_A
13H3210N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:102.042927447
C13N14 Mass data:105.052991961
C12N15 Mass data:104.036997234
C13N15 Mass data:107.047061747

Miscellanea

Order_Status:DONE
Organism:map; sto; cyb; ko; pen; aful2234; asp62977; bsui204722; cjej192222; deth61435; mjan243232; mkan190192; mthe187420; saur158879; saur93062; spom246200; cmi; ftw
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:
Comments: