Standard Compound Records

Database Entry: cq_01328

2D-Structure

3D-Structure

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Basic Information

Name:beta-D-Xylose
Synonyms:beta-D-Xylose;C02096;(2S,3R,4R,5R)-tetrahydropyran-2,3,4,5-tetrol;(2S,3R,4R,5R)-oxane-2,3,4,5-tetrol
Molecular Weight:150.1299
Formula:C5H10O5
CAS:
Isomeric SMILES:C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
Canonical SMILES:C1C(C(C(C(O1)O)O)O)O
InChI:InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1220.30 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:C02096
PubChem SID:5180
PubChem CID:125409
ChemIDplus:
CHEBI:28161
HMDB:
PDB Component ID:|XYP|
MetaCyc ID:|BETA-D-XYLOSE|
UM-BBD ID:
BMRB ID:|D_xylose|

NMR related

MMCD Experimental_NMR: expnmr_00020 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201919,18,14,103375.378.494N_AN_A
2C3191820,17,13,94475.778.228N_AN_A
3C3181720,16,12,82270.476.061N_AN_A
4O141320,477N_AN_AN_AN_A
5C3171619,15,11,75596.9107.924N_AN_A
6O131219,388N_AN_AN_AN_A
7C2161518,15,5,61166.168.711N_AN_A
8O121118,266N_AN_AN_AN_A
9O151417,161010N_AN_AN_AN_A
10O111017,199N_AN_AN_AN_A
11H10920N_AN_A3.494.565N_AN_A
12H9819N_AN_A3.494.481N_AN_A
13H8718N_AN_A3.414.301N_AN_A
14H7617N_AN_A5.415.163N_AN_A
15H5516N_AN_A3.6254.043N_AN_A
16H6516N_AN_A3.8754.757N_AN_A
17H4414N_AN_A4.812.172N_AN_A
18H3313N_AN_A4.811.480N_AN_A
19H2212N_AN_A4.810.472N_AN_A
20H1111N_AN_A2.02.102N_AN_A

Mass Spectra related

C12N14 Mass data:150.052823432
C13N14 Mass data:155.069597621
C12N15 Mass data:150.052823432
C13N15 Mass data:155.069597621

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_00191||cq_00334||cq_01390||cq_00128||cq_00987||cq_00988||cq_05045||cq_14186||cq_00925||cq_01527||cq_00156||cq_01594||cq_01389|
Comments: