Standard Compound Records

Database Entry: cq_01390

2D-Structure

3D-Structure

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Basic Information

Name:alpha-D-Xylose
Synonyms:alpha-D-Xylose;(+)-Xylose;(D)-XYLOSE;133-56-2;141492-19-5;2,3,4,5-Tetrahydroxypentanal;4-01-00-04223 (Beilstein Handbook Reference);58-86-6;AI3-19010;BRN 1562108;CCRIS 1899;D-Xylose;EINECS 200-400-7;FEMA No. 3606;HSDB 3273;NSC 122762;Wood sugar;Xylo-Pfan;Xylose;Xylose (VAN);Xylose [USAN];Xylose, D-;Xylose, pure;(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:133-56-2;141492-19-5;58-86-6;6763-34-4
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:5.55E+005 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:1220.30 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.98 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02205
PubChem SID:148884
PubChem CID:6027
ChemIDplus:000058866
CHEBI:28518
HMDB:
PDB Component ID:|XYS||XLS|
MetaCyc ID:|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
1C3201919,18,14,103375.375.188N_AN_A
2C3191820,17,13,94475.778.908N_AN_A
3C3181720,16,12,82270.476.484N_AN_A
4O141320,477N_AN_AN_AN_A
5C3171619,15,11,75596.9102.410N_AN_A
6O131219,388N_AN_AN_AN_A
7C2161518,15,5,61166.163.168N_AN_A
8O121118,266N_AN_AN_AN_A
9O151417,161010N_AN_AN_AN_A
10O111017,199N_AN_AN_AN_A
11H10920N_AN_A3.495.268N_AN_A
12H9819N_AN_A3.494.427N_AN_A
13H8718N_AN_A3.414.185N_AN_A
14H7617N_AN_A5.415.821N_AN_A
15H5516N_AN_A3.6254.769N_AN_A
16H6516N_AN_A3.8754.375N_AN_A
17H4414N_AN_A4.812.196N_AN_A
18H3313N_AN_A4.810.280N_AN_A
19H2212N_AN_A4.810.385N_AN_A
20H1111N_AN_A2.01.005N_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:ath_tair; aful2234; avar240292; bmel359391; bsui204722; cbur227377; cglu196627-1; hinf281310; noce323261; rsph272943; sboy300268; spom246200; sthe292459; xaxo190486; xcam314565
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_00191||cq_00334||cq_00128||cq_00987||cq_00988||cq_05045||cq_14186||cq_00925||cq_01527||cq_00156||cq_01328||cq_01594||cq_01389|
Comments: