Standard Compound Records

Database Entry: cq_10620

2D-Structure

3D-Structure

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Basic Information

Name:2-Furoylglycine
Synonyms:Glycine, N-2-furoyl-;2-Furancarboxamide, N-(carboxymethyl)-;2-Furoylglycine;Furfuroylglycine;Furoylglycine;N- (2-Furanylcarbonyl)glycine;N-(2-Furoyl) glycine;Pyromucuric acid;[[(Furan- 2-yl)carbonyl]amino]acetic acid;2-(2-furylcarbonylamino)acetic acid;(2-Furoylamino)acetic acid;5657-19-2;Furoilglicina;Glycine, 1-furoyl-;Glycine, N-(2-furanylcarbonyl)-;N-(2-Furoyl)glycine;2-(furan-2-carbonylamino)acetic acid;2-[(2-furyl-oxo-methyl)amino]acetic acid;HMDB00439;;N-(2-Furanylcarbonyl)glycine;N-(carboxymethyl)-2-Furancarboxamide;N-2-furoyl-Glycine;Pyromucurate;[[(Furan-2-yl)carbonyl]amino]acetate;[[(Furan-2-yl)carbonyl]amino]acetic acid
Molecular Weight:169.13478
Formula:C7H7NO4
CAS:5657-19-2
Isomeric SMILES:C1=COC(=C1)C(=O)NCC(=O)O
Canonical SMILES:C1=COC(=C1)C(=O)NCC(=O)O
InChI:InChI=1/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
Experimental Water Solubility:31.7 mg/mL [BEILSTEIN]
Predicted Water Solubility:8.95 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.10 [Predicted by ALOGPS]; -2.7 [Predicted by PubChem via XLOGP]; -0.42 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:298968
PubChem CID:21863
ChemIDplus:
CHEBI:
HMDB:|HMDB00439|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_furoylglycine|

NMR related

MMCD Experimental_NMR: expnmr_00633 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00439||

HMDB_EXPERIMENTAL_HSQC: HMDB00439||

HMDB_PREDICTED_HNMR: HMDB00439 ||

HMDB_PREDICTED_CNMR: HMDB00439 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O10914,199N_AN_AN_AN_A
2O111018,131212N_AN_AN_AN_A
3O8714109N_AN_AN_AN_A
4O98151111N_AN_AN_AN_A
5N121119,15,288N_AN_AN_AN_A
6C2191812,14,6,74443.3N_AN_AN_A
7C4141310,8,1966173.0N_AN_AN_A
8C415149,12,1877158.5N_AN_AN_A
9C4181711,15,1755147.0N_AN_AN_A
10C3131211,16,333146.0N_AN_AN_A
11C3171618,16,522113.5N_AN_AN_A
12C3161513,17,411111.5N_AN_AN_A
13H1110N_AN_A12.35N_AN_AN_A
14H2212N_AN_A8.14N_AN_AN_A
15H6619N_AN_A3.9N_AN_AN_A
16H7619N_AN_A3.9N_AN_AN_A
17H3313N_AN_A7.93N_AN_AN_A
18H5517N_AN_A7.13N_AN_AN_A
19H4416N_AN_A6.71N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00439||

C12N14 Mass data:169.037507718
C13N14 Mass data:176.060991583
C12N15 Mass data:170.034542612
C13N15 Mass data:177.058026476

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 H3
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: