Standard Compound Records

Database Entry: cq_05041

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:beta-D-Glucosamine
Synonyms:beta-D-Glucosamine;3416-24-8;C08349;(2S,3R,4R,5R,6S)-3-amino-6-methylol-tetrahydropyran-2,4,5-triol;(2S,3R,4R,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(2S,3R,4R,5R,6S)-3-amino-6-(hydroxymethyl)tetrahydropyran-2,4,5-triol;glucosamine;2-amino-2-deoxyglucose;chitosamine;D-glucosamine
Molecular Weight:179.17112
Formula:C6H13NO5
CAS:3416-24-8;14257-69-3
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)O)N)O)O)O
InChI:InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-4.23 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C08349
PubChem SID:10546
PubChem CID:441477
ChemIDplus:
CHEBI:28393
HMDB:
PDB Component ID:|GCS|
MetaCyc ID:|GLUCOSAMINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00044 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O171524,41010N_AN_AN_AN_A
2C3242217,22,25,125573.7N_AN_AN_A
3C3222024,16,23,104472.6N_AN_AN_A
4O161422,399N_AN_AN_AN_A
5C3232122,20,18,112277.1N_AN_AN_A
6C2201823,14,7,81162.2N_AN_AN_A
7O141220,188N_AN_AN_AN_A
8O181623,211212N_AN_AN_AN_A
9C3211918,15,25,96694.5N_AN_AN_A
10O151321,21111N_AN_AN_AN_A
11C3252324,21,19,133357.4N_AN_AN_A
12N191725,5,677N_AN_AN_AN_A
13H121024N_AN_A3.64N_AN_AN_A
14H10822N_AN_A3.4N_AN_AN_A
15H11923N_AN_A3.76N_AN_AN_A
16H7620N_AN_A3.535N_AN_AN_A
17H8620N_AN_A3.785N_AN_AN_A
18H9721N_AN_A5.56N_AN_AN_A
19H131125N_AN_A2.89N_AN_AN_A
20H4417N_AN_A4.81N_AN_AN_A
21H3316N_AN_A4.81N_AN_AN_A
22H1114N_AN_A4.78N_AN_AN_A
23H2215N_AN_A2.0N_AN_AN_A
24H5519N_AN_A2.0N_AN_AN_A
25H6519N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:179.079372533
C13N14 Mass data:185.09950156
C12N15 Mass data:180.076407426
C13N15 Mass data:186.096536453

Miscellanea

Order_Status:DONE
Organism:human
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_01427||cq_11064||cq_02121||cq_00241|
Comments: