Standard Compound Records

Database Entry: cq_10623

2D-Structure

3D-Structure

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Basic Information

Name:3-Furoic acid
Synonyms:3-Furoic acid;3-Carboxyfuran;3-Furanoic acid;3-Furancarboxylic acid;488-93-7;furan-3-carboxylic acid;HMDB00444;;3-Furanoate;3-Furoate
Molecular Weight:112.08346
Formula:C5H4O3
CAS:488-93-7
Isomeric SMILES:C1=COC=C1C(=O)O
Canonical SMILES:C1=COC=C1C(=O)O
InChI:InChI=1/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
Experimental Water Solubility:64 mg/mL [HMP experimental]
Predicted Water Solubility:14.1 mg/mL [MEYLAN,WM et al. (1996)]; 30.4 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.03 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.75 [Predicted by ALOGPS]; 0.2 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:311971
PubChem CID:10268
ChemIDplus:
CHEBI:30846
HMDB:|HMDB00444|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00444||

HMDB_EXPERIMENTAL_HSQC: HMDB00444||

HMDB_PREDICTED_HNMR: HMDB00444 ||

HMDB_PREDICTED_CNMR: HMDB00444 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O6611,166N_AN_AN_AN_A
2O779,888N_AN_AN_AN_A
3O551176N_AN_AN_AN_A
4C411116,5,1255163.0N_AN_A163.8
5C4121211,9,1044120.0N_AN_A119.8
6C3997,12,333149.5N_AN_A148.0
7C3887,10,222146.5N_AN_A144.5
8C3101012,8,411111.5N_AN_A109.8
9H116N_AN_A12.8N_AN_AN_A
10H339N_AN_A8.27N_AN_AN_A
11H228N_AN_A7.74N_AN_AN_A
12H4410N_AN_A6.84N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00444||

C12N14 Mass data:112.016043995
C13N14 Mass data:117.032818184
C12N15 Mass data:112.016043995
C13N15 Mass data:117.032818184

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 H2
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: