Standard Compound Records

Database Entry: cq_14186

2D-Structure

3D-Structure

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Basic Information

Name:BETA-L-XYLOPYRANOSE
Synonyms:BETA-L-XYLOPYRANOSE;L-XYLOSE (CYCLIC FORM);(2S,3S,4R,5S)-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:OC1COC(O)C(O)C1O
InChI:InChI=1/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m0/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:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|LXC|
MetaCyc ID:|D-ARABINOSE|
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
1C2161515,18,5,61166.1N_AN_AN_A
2O151416,171010N_AN_AN_AN_A
3C3171615,11,19,75596.9N_AN_AN_A
4O111017,199N_AN_AN_AN_A
5C3191817,13,20,94475.7N_AN_AN_A
6O131219,388N_AN_AN_AN_A
7C3201919,14,18,103375.3N_AN_AN_A
8O141320,477N_AN_AN_AN_A
9C3181716,20,12,82270.4N_AN_AN_A
10O121118,266N_AN_AN_AN_A
11H5516N_AN_A3.625N_AN_AN_A
12H6516N_AN_A3.875N_AN_AN_A
13H7617N_AN_A5.41N_AN_AN_A
14H1111N_AN_A2.0N_AN_AN_A
15H9819N_AN_A3.49N_AN_AN_A
16H3313N_AN_A4.81N_AN_AN_A
17H10920N_AN_A3.49N_AN_AN_A
18H4414N_AN_A4.81N_AN_AN_A
19H8718N_AN_A3.41N_AN_AN_A
20H2212N_AN_A4.81N_AN_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:Not ordered
Organism:babo262698; bmel359391; bsui204722; goxy290633; laci272621; pcar338963; rsph272943; sboy300268; sdys300267; xaxo190486
Location:
Isomer:
Salt:
Data Source:pdb;biocyc
Similar Structure:|cq_00191||cq_00334||cq_01390||cq_00128||cq_00987||cq_00988||cq_05045||cq_00925||cq_01527||cq_00156||cq_01328||cq_01594||cq_01389|
Comments: