Standard Compound Records

Database Entry: cq_00274

2D-Structure

3D-Structure

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Basic Information

Name:Malonate;Malonic acid;Propanedioic acid
Synonyms:Malonate;Malonic acid;Propanedioic acid;141-82-2;141-95-7;19455-76-6;23549-97-5;2757-18-8;4-02-00-01874 (Beilstein Handbook Reference);926-71-6;AI3-15375;BRN 1751370;Carboxyacetic acid;Dicarboxymethane;EINECS 205-503-0;Kyselina malonova [Czech];MALONIC ACID;Methanedicarboxylic acid;NSC 8124;USAF EK-695;malonic acid;propanedioic acid;HMDB00691;;1,3-Propanedioate;1,3-Propanedioic acid;Carboxyacetate;Methanedicarboxylate
Molecular Weight:104.06146
Formula:C3H4O4
CAS:141-82-2;141-95-7;19455-76-6;23549-97-5;2757-18-8;926-71-6
Isomeric SMILES:C(C(=O)O)C(=O)O
Canonical SMILES:C(C(=O)O)C(=O)O
InChI:InChI=1/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
Experimental Water Solubility:763.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:200 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.81 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.59 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00383
PubChem SID:152009
PubChem CID:867
ChemIDplus:000141822
CHEBI:30794
HMDB:|HMDB00691|
PDB Component ID:|MLA|
MetaCyc ID:|CPD-3423||MALONATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00354 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00691||

HMDB_EXPERIMENTAL_CNMR: HMDB00691||

HMDB_EXPERIMENTAL_HSQC: HMDB00691||

HMDB_PREDICTED_HNMR: HMDB00691 ||

HMDB_PREDICTED_CNMR: HMDB00691 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O53944N_AN_AN_AN_A
2C4955,7,1122171.5N_AN_A169.2
3O749,154N_AN_AN_AN_A
4C21169,10,3,41145.2N_AN_A40.9
5C410511,8,632171.5N_AN_A169.2
6O8410,264N_AN_AN_AN_A
7O631074N_AN_AN_AN_A
8H3211N_AN_A3.17N_AN_A3.22
9H4211N_AN_A3.17N_AN_A3.22
10H117N_AN_A12.35N_AN_AN_A
11H218N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00691||

C12N14 Mass data:104.010958617
C13N14 Mass data:107.02102313
C12N15 Mass data:104.010958617
C13N15 Mass data:107.02102313

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko; asp62977; bjap224911; bmal243160; bpse28450; btha57975; eco; fnuc190304; hmar272569; meta; mlot381; psyr223283; spom246200; spyo295319; ypse273123
Location:Fridge C UW Box 1 C5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_14335|
Comments: