Standard Compound Records

Database Entry: cq_02948

2D-Structure

3D-Structure

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Basic Information

Name:(5-L-Glutamyl)-L-glutamate
Synonyms:(5-L-Glutamyl)-L-glutamate;C05282;2-methylglutaric acid;2-methylpentanedioic acid;HMDB00422;
Molecular Weight:146.1412
Formula:C6H10O4
CAS:
Isomeric SMILES:CC(CCC(=O)O)C(=O)O
Canonical SMILES:CC(CCC(=O)O)C(=O)O
InChI:InChI=1/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
Experimental Water Solubility:908 mg/mL [HMP experimental]
Predicted Water Solubility:41.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.33 [Predicted by ALOGPS]; -0.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05282
PubChem SID:7669
PubChem CID:12046
ChemIDplus:
CHEBI:
HMDB:|HMDB00422|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_methylglutaric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00668 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00422||

HMDB_PREDICTED_HNMR: HMDB00422 ||

HMDB_PREDICTED_CNMR: HMDB00422 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O1281699N_AN_AN_AN_A
2C4161212,14,2066178.5N_AN_AN_A
3O141016,2109N_AN_AN_AN_A
4C3201616,17,19,104440.6N_AN_AN_A
5C1171320,3,4,51116.3N_AN_AN_A
6C2191520,18,8,92226.9N_AN_AN_A
7C2181419,15,6,73333.0N_AN_AN_A
8C4151118,13,1155177.5N_AN_AN_A
9O13915,177N_AN_AN_AN_A
10O1171587N_AN_AN_AN_A
11H10620N_AN_A2.53N_AN_AN_A
12H3317N_AN_A1.19N_AN_AN_A
13H4317N_AN_A1.19N_AN_AN_A
14H5317N_AN_A1.19N_AN_AN_A
15H8519N_AN_A1.79N_AN_AN_A
16H9519N_AN_A1.79N_AN_AN_A
17H6418N_AN_A2.23N_AN_AN_A
18H7418N_AN_A2.23N_AN_AN_A
19H2214N_AN_A12.35N_AN_AN_A
20H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00422||

C12N14 Mass data:146.057908809
C13N14 Mass data:152.078037836
C12N15 Mass data:146.057908809
C13N15 Mass data:152.078037836

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 4 A4
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: