Standard Compound Records

Database Entry: cq_19726

2D-Structure

3D-Structure

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Basic Information

Name:alpha-d-fructose
Synonyms:alpha-d-fructose
Molecular Weight:180.15588
Formula:C6H12O6
CAS:
Isomeric SMILES:
Canonical SMILES:
InChI:
Experimental Water Solubility:
Predicted Water Solubility:
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00011 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O141220,2N_AN_AN_AN_AN_AN_A
2C2201814,24,8,9N_AN_A64.1N_AN_AN_A
3C3232116,21,24,12N_AN_A79.1N_AN_AN_A
4O161423,4N_AN_AN_AN_AN_AN_A
5C3211923,15,22,10N_AN_A71.8N_AN_AN_A
6O151321,3N_AN_AN_AN_AN_AN_A
7C3222021,18,19,11N_AN_A80.4N_AN_AN_A
8O181622,24N_AN_AN_AN_AN_AN_A
9C2191722,13,6,7N_AN_A62.2N_AN_AN_A
10O131119,1N_AN_AN_AN_AN_AN_A
11C4242217,23,20,18N_AN_A105.0N_AN_AN_A
12O171524,5N_AN_AN_AN_AN_AN_A
13H2214N_AN_A4.78N_AN_AN_A
14H8720N_AN_A3.685N_AN_AN_A
15H9720N_AN_A3.935N_AN_AN_A
16H121023N_AN_A3.73N_AN_AN_A
17H4416N_AN_A4.81N_AN_AN_A
18H10821N_AN_A3.65N_AN_AN_A
19H3315N_AN_A4.81N_AN_AN_A
20H11922N_AN_A3.91N_AN_AN_A
21H6619N_AN_A3.535N_AN_AN_A
22H7619N_AN_A3.785N_AN_AN_A
23H1113N_AN_A4.78N_AN_AN_A
24H5517N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:180.063388118
C13N14 Mass data:186.083517145
C12N15 Mass data:180.063388118
C13N15 Mass data:186.083517145

Miscellanea

Order_Status:Not ordered
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: