Standard Compound Records

Database Entry: cq_00554

2D-Structure

3D-Structure

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Basic Information

Name:Citramalate;Citramalic acid;alpha-Hydroxypyrotartaric acid;2-Methylmalic acid
Synonyms:Citramalate;Citramalic acid;alpha-Hydroxypyrotartaric acid;2-Methylmalic acid;2306-22-1;Butanedioic acid, 2-hydroxy-2-methyl-;alpha-Methylmalate;2-hydroxy-2-methyl-succinic acid;2-hydroxy-2-methyl-butanedioic acid;HMDB00426;
Molecular Weight:148.11402
Formula:C5H8O5
CAS:2306-22-1
Isomeric SMILES:CC(CC(=O)O)(C(=O)O)O
Canonical SMILES:CC(CC(=O)O)(C(=O)O)O
InChI:InChI=1/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)/t5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:272 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.90 [Predicted by ALOGPS]; -1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00815
PubChem SID:742429
PubChem CID:1081
ChemIDplus:002306221
CHEBI:15584
HMDB:|HMDB00426|
PDB Component ID:
MetaCyc ID:|S-CITRAMALATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00344 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00426||

HMDB_PREDICTED_HNMR: HMDB00426 ||

HMDB_PREDICTED_CNMR: HMDB00426 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4181515,17,16,135576.4N_AN_AN_A
2C4151218,12,1044175.5N_AN_AN_A
3C2171418,14,7,82247.1N_AN_AN_A
4C1161318,4,5,61123.1N_AN_AN_A
5O131018,31010N_AN_AN_AN_A
6O12915,288N_AN_AN_AN_A
7O1071598N_AN_AN_AN_A
8C4141117,11,933177.5N_AN_AN_A
9O11814,166N_AN_AN_AN_A
10O961476N_AN_AN_AN_A
11H7517N_AN_A2.485N_AN_AN_A
12H8517N_AN_A2.735N_AN_AN_A
13H4416N_AN_A1.44N_AN_AN_A
14H5416N_AN_A1.44N_AN_AN_A
15H6416N_AN_A1.44N_AN_AN_A
16H3313N_AN_A2.0N_AN_AN_A
17H2212N_AN_A12.35N_AN_AN_A
18H1111N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00426||

C12N14 Mass data:148.037173367
C13N14 Mass data:153.053947556
C12N15 Mass data:148.037173367
C13N15 Mass data:153.053947556

Miscellanea

Order_Status:DONE
Organism:hsa; anthra; bbro518; bpar519; bper520; ctet212717; ecol199310; ecol83334-1; ecoo157; fnuc190304; frant; hmar272569; hsp64091; meta; mtbcdc; mtbrv; pacn267747; pint246198; sdys300267; tden243275; tten119072
Location:Fridge C UW Box 1 I6
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_01597||cq_05331||cq_01596|
Comments: