Standard Compound Records

Database Entry: cq_03628

2D-Structure

3D-Structure

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Basic Information

Name:D-Galacturonolactone;D-gamma-Galacturonolactone
Synonyms:D-Galacturonolactone;D-gamma-Galacturonolactone;C06430;2-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-tetrahydrofuran-2-yl]-2-hydroxy-acetaldehyde;2-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-oxolan-2-yl]-2-hydroxy-ethanal;2-[(2R,3S,4S)-3,4-dihydroxy-5-oxo-oxolan-2-yl]-2-hydroxy-acetaldehyde
Molecular Weight:176.12412
Formula:C6H8O6
CAS:
Isomeric SMILES:C(=O)C([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:
Predicted Water Solubility:299.10 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.54 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06430
PubChem SID:8665
PubChem CID:441015
ChemIDplus:
CHEBI:
HMDB:
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
1C3202019,14,17,85577.6N_AN_AN_A
2C3191920,18,13,73370.3N_AN_AN_A
3O141420,161212N_AN_AN_AN_A
4C3171720,15,11,52284.7N_AN_AN_A
5C3181819,16,12,64472.3N_AN_AN_A
6O131319,399N_AN_AN_AN_A
7C4161614,18,1066173.5N_AN_AN_A
8C3151517,9,411200.5N_AN_AN_A
9O111117,188N_AN_AN_AN_A
10O121218,21010N_AN_AN_AN_A
11O1010161111N_AN_AN_AN_A
12O991577N_AN_AN_AN_A
13H8820N_AN_A4.68N_AN_AN_A
14H7719N_AN_A3.9N_AN_AN_A
15H5517N_AN_A4.67N_AN_AN_A
16H6618N_AN_A4.11N_AN_AN_A
17H3313N_AN_A4.81N_AN_AN_A
18H4415N_AN_A9.72N_AN_AN_A
19H1111N_AN_A4.14N_AN_AN_A
20H2212N_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:DONE
Organism:map; ko
Location:Fridge C UW Box 4 G1
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_09458|
Comments: