Standard Compound Records

Database Entry: cq_01272

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3-Oxalomalate;3-Oxalomalic acid
Synonyms:3-Oxalomalate;3-Oxalomalic acid;89304-26-7;C01990;1-hydroxy-3-oxo-propane-1,2,3-tricarboxylic acid
Molecular Weight:206.10704
Formula:C6H6O8
CAS:89304-26-7
Isomeric SMILES:C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O
Canonical SMILES:C(C(C(=O)O)O)(C(=O)C(=O)O)C(=O)O
InChI:InChI=1/C6H6O8/c7-2(5(11)12)1(4(9)10)3(8)6(13)14/h1-2,7H,(H,9,10)(H,11,12)(H,13,14)/t1-,2+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:3.84 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.24 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01990
PubChem SID:5087
PubChem CID:439620
ChemIDplus:
CHEBI:30926
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00420 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3202019,18,17,61149.1N_AN_AN_A
2C3191920,16,14,52272.2N_AN_AN_A
3C4181820,15,1033193.0N_AN_AN_A
4C4171720,13,944178.0N_AN_AN_A
5C4161619,12,855173.0N_AN_AN_A
6O141419,477N_AN_AN_AN_A
7C4151518,11,766163.0N_AN_AN_A
8O10101888N_AN_AN_AN_A
9O131317,399N_AN_AN_AN_A
10O9917109N_AN_AN_AN_A
11O121216,21111N_AN_AN_AN_A
12O88161211N_AN_AN_AN_A
13O111115,11313N_AN_AN_AN_A
14O77151413N_AN_AN_AN_A
15H6620N_AN_A3.63N_AN_AN_A
16H5519N_AN_A4.64N_AN_AN_A
17H4414N_AN_A4.14N_AN_AN_A
18H3313N_AN_A12.35N_AN_AN_A
19H2212N_AN_A12.35N_AN_AN_A
20H1111N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:206.006267169
C13N14 Mass data:212.026396196
C12N15 Mass data:206.006267169
C13N15 Mass data:212.026396196

Miscellanea

Order_Status:DONE
Organism:map; sai; ko
Location:Fridge C UW Box 2 H1
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: