Standard Compound Records

Database Entry: cq_09458

2D-Structure

3D-Structure

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Basic Information

Name:Glucuronolactone
Synonyms:Glucuronolactone;10030-64-5;150494-34-1;32449-92-6;4214-08-8;5-18-05-00033 (Beilstein Handbook Reference);6814-06-8;BRN 0083595;D-Glucofuranuronic acid, gamma-lactone;D-Glucuronic acid lactone;D-Glucuronic acid lactone (VAN);D-Glucuronic acid, gamma-lactone;D-Glucurono-3,6-lactone;D-Glucurono-6,3-lactone;D-Glucuronolactone;Dicurone;EINECS 251-053-3;Glucoxy;Glucurolactona [INN-Spanish];Glucurolactone;Glucurolactonum [INN-Latin];Glucuron;Glucurone;Glucuronic acid lactone;Glucurono-6,3-lactone;Glucuronolactone (VAN);Glucuronolattone [DCIT];Glucuronosan;Gluronsan;Guronsan;Guronsan (VAN);NSC 656;Reulatt S.S.;gamma-Glukurolakton [Czech];(2S)-2-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde;(2S)-2-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-oxolan-2-yl]-2-hydroxy-ethanal;(2S)-2-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-oxolan-2-yl]-2-hydroxy-acetaldehyde
Molecular Weight:176.12412
Formula:C6H8O6
CAS:10030-64-5;150494-34-1;32449-92-6;4214-08-8;6814-06-8
Isomeric SMILES:C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
Canonical SMILES:C(=O)C(C1C(C(C(=O)O1)O)O)O
InChI:InChI=1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
Experimental Water Solubility:2.57E+005 mg/L [BEILSTEIN]
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.60 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C13268
PubChem SID:669149
PubChem CID:92283
ChemIDplus:032449926
CHEBI:
HMDB:|HMDB06355|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191920,18,13,73370.3N_AN_AN_A
2C3202019,14,17,85577.6N_AN_AN_A
3O141420,161212N_AN_AN_AN_A
4C4161614,18,1066173.5N_AN_AN_A
5C3181819,16,12,64472.3N_AN_AN_A
6O1010161111N_AN_AN_AN_A
7O121218,21010N_AN_AN_AN_A
8O131319,399N_AN_AN_AN_A
9C3171720,15,11,52284.7N_AN_AN_A
10C3151517,9,411200.5N_AN_AN_A
11O111117,188N_AN_AN_AN_A
12O991577N_AN_AN_AN_A
13H8820N_AN_A4.68N_AN_AN_A
14H7719N_AN_A3.9N_AN_AN_A
15H6618N_AN_A4.11N_AN_AN_A
16H5517N_AN_A4.67N_AN_AN_A
17H2212N_AN_A4.14N_AN_AN_A
18H3313N_AN_A4.81N_AN_AN_A
19H4415N_AN_A9.72N_AN_AN_A
20H1111N_AN_A4.14N_AN_AN_A

Mass Spectra related

C12N14 Mass data:176.032087989
C13N14 Mass data:182.052217016
C12N15 Mass data:176.032087989
C13N15 Mass data:182.052217016

Miscellanea

Order_Status:Not ordered
Organism:hsa
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_03628|
Comments: drug