Standard Compound Records

Database Entry: cq_19771

2D-Structure

3D-Structure

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Basic Information

Name:L-Gulose
Synonyms:L-Gulose
Molecular Weight:180.15588
Formula:C6H12O6
CAS:6027-89-0
Isomeric SMILES:[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Canonical SMILES:
InChI:InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5-,6u/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:786.41 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.57 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C15923
PubChem SID:
PubChem CID:
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
1C3222124,18,19,102277.4N_AN_AN_A
2C3242322,23,17,123371.5N_AN_AN_A
3O181722,201212N_AN_AN_AN_A
4C2191822,13,6,71162.2N_AN_AN_A
5C3232224,21,16,114473.1N_AN_AN_A
6O171624,588N_AN_AN_AN_A
7C3201918,14,21,86694.7N_AN_AN_A
8O131219,177N_AN_AN_AN_A
9C3212023,15,20,95576.0N_AN_AN_A
10O161523,499N_AN_AN_AN_A
11O141320,21111N_AN_AN_AN_A
12O151421,31010N_AN_AN_AN_A
13H10922N_AN_A3.76N_AN_AN_A
14H121124N_AN_A3.4N_AN_AN_A
15H6619N_AN_A3.535N_AN_AN_A
16H7619N_AN_A3.785N_AN_AN_A
17H111023N_AN_A3.49N_AN_AN_A
18H5517N_AN_A4.81N_AN_AN_A
19H8720N_AN_A5.41N_AN_AN_A
20H1113N_AN_A4.78N_AN_AN_A
21H9821N_AN_A3.49N_AN_AN_A
22H4416N_AN_A4.81N_AN_AN_A
23H2214N_AN_A2.0N_AN_AN_A
24H3315N_AN_A4.81N_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:DONE
Organism:ko; map
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_00668||cq_00197||cq_13571||cq_01172||cq_00161||cq_01031||cq_03653||cq_03655||cq_03654||cq_03656||cq_00497||cq_00638||cq_00655||cq_00088||cq_00116||cq_11904||cq_00019||cq_00975||cq_00918||cq_01393|
Comments: