Standard Compound Records

Database Entry: cq_00344

2D-Structure

3D-Structure

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Basic Information

Name:Glutarate;Glutaric acid;Pentanedioic acid;1,3-Propanedicarboxylic acid
Synonyms:Glutarate;Glutaric acid;Pentanedioic acid;1,3-Propanedicarboxylic acid;1,5-Pentanedioic acid;110-94-1;13521-83-0;3343-88-2;4-02-00-01934 (Beilstein Handbook Reference);AI3-24247;BRN 1209725;EINECS 203-817-2;GLUTARIC ACID;HSDB 5542;NSC 9238;Pentandioic acid;n-Pyrotartaric acid;glutaric acid;pentanedioic acid;HMDB00661;;1,3-Propanedicarboxylate;1,5-Pentanedioate;Pentandioate;Pentanedioate
Molecular Weight:132.11462
Formula:C5H8O4
CAS:110-94-1;13521-83-0;3343-88-2
Isomeric SMILES:C(CC(=O)O)CC(=O)O
Canonical SMILES:C(CC(=O)O)CC(=O)O
InChI:InChI=1/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9)
Experimental Water Solubility:1600.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:57.2 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.29 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.25 [Predicted by ALOGPS]; -0.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00489
PubChem SID:151206
PubChem CID:743
ChemIDplus:000110941
CHEBI:17859
HMDB:|HMDB00661|
PDB Component ID:|GUA|
MetaCyc ID:|GLUTARATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00364 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00661||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O11513,166N_AN_AN_AN_A
2C413611,15,944177.5N_AN_A176.6
3C215713,17,3,42235.5N_AN_A33.2
4C217815,16,7,81119.4N_AN_A20.6
5C216717,14,5,63235.5N_AN_A33.2
6C414616,12,1054177.5N_AN_A176.6
7O12514,286N_AN_AN_AN_A
8O1041496N_AN_AN_AN_A
9O941376N_AN_AN_AN_A
10H3215N_AN_A2.23N_AN_AN_A
11H4215N_AN_A2.23N_AN_AN_A
12H7317N_AN_A1.83N_AN_AN_A
13H8317N_AN_A1.83N_AN_AN_A
14H5216N_AN_A2.23N_AN_AN_A
15H6216N_AN_A2.23N_AN_AN_A
16H1111N_AN_A12.35N_AN_AN_A
17H2112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00661||

C12N14 Mass data:132.042258745
C13N14 Mass data:137.059032934
C12N15 Mass data:132.042258745
C13N15 Mass data:137.059032934

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko; avar240292
Location:Fridge C UW Box 1 D2
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: