Standard Compound Records

Database Entry: cq_01352

2D-Structure

3D-Structure

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Basic Information

Name:alpha-Oxo-benzeneacetic acid;Benzoylformate;Benzoylformic acid;Phenylglyoxylic acid;Phenylglyoxylate
Synonyms:alpha-Oxo-benzeneacetic acid;Benzoylformate;Benzoylformic acid;Phenylglyoxylic acid;Phenylglyoxylate;2-Oxo-2-phenylacetic acid;2-Phenylethanoic acid;4-10-00-02737 (Beilstein Handbook Reference);43165-51-1;52009-50-4;611-73-4;63468-90-6;AI3-26708;BENZOYLFORMIC ACID;BRN 0606718;Benzeneacetic acid, alpha-oxo- (9CI);Benzeneglyoxylic acid;EINECS 210-278-7;Formic acid, benzoyl-;Glyoxylic acid, phenyl-;Glyoxylic acid, phenyl- (8CI);NSC 28293;Oxophenylacetic acid;Phenylgloxylic acid;Phenylglyoxalate;Phenyloxoacetic acid;alpha-Ketophenylacetic acid;alpha-Oxobenzeneacetic acid;2-oxo-2-phenyl-acetic acid;2-oxo-2-phenyl-ethanoic acid
Molecular Weight:150.13144
Formula:C8H6O3
CAS:43165-51-1;52009-50-4;611-73-4;63468-90-6
Isomeric SMILES:C1=CC=C(C=C1)C(=O)C(=O)O
Canonical SMILES:C1=CC=C(C=C1)C(=O)C(=O)O
InChI:InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11)
Experimental Water Solubility:9.2E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.43 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02137
PubChem SID:155227
PubChem CID:11915
ChemIDplus:000611734
CHEBI:18280
HMDB:|HMDB01587|
PDB Component ID:|173|
MetaCyc ID:|PHENYLGLYOXYLATE|
UM-BBD ID:|c0930|
BMRB ID:|phenylglyoxylic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00756 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310811,12,211134.5N_AN_A136.3
2C311910,13,322129.5N_AN_A130.6
3C312910,14,432129.5N_AN_A130.6
4C3131011,17,544130.0N_AN_A130.9
5C3141012,17,654130.0N_AN_A130.9
6C4171313,14,1666138.0N_AN_A133.6
7C4161217,15,877185.5N_AN_A190.1
8C4151116,9,788162.5N_AN_A167.5
9O9715,11010N_AN_AN_AN_A
10O861699N_AN_AN_AN_A
11O75151110N_AN_AN_AN_A
12H2210N_AN_A7.73N_AN_AN_A
13H3311N_AN_A7.49N_AN_AN_A
14H4312N_AN_A7.49N_AN_AN_A
15H5413N_AN_A7.81N_AN_AN_A
16H6414N_AN_A7.81N_AN_AN_A
17H119N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01587||

C12N14 Mass data:150.031694059
C13N14 Mass data:158.058532761
C12N15 Mass data:150.031694059
C13N15 Mass data:158.058532761

Miscellanea

Order_Status:DONE
Organism:asp76114; bhal86665; daro159087; ddes207559; deth61435; dvul882; gmet269799; mace188937; meta; noce323261; pcar338963; plum243265; reut264198; rrub269796; bam; bbt; bja; bma; bml; bmn; bmv; bpd; bpl; bpm; bps; bra; bte; bur; bxe; ko; lpn; map; msm; pae; rha; rpa; rpb; rpd; sai; sco; sen; sso; hsa
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd;hmdb
Similar Structure:
Comments: