Standard Compound Records

Database Entry: cq_00356

2D-Structure

3D-Structure

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Basic Information

Name:D-Xylonate
Synonyms:D-Xylonate;526-91-0;C00502;2,3,4,5-tetrahydroxypentanoic acid
Molecular Weight:166.1293
Formula:C5H10O6
CAS:526-91-0
Isomeric SMILES:C(C(C(C(C(=O)O)O)O)O)O
Canonical SMILES:C(C(C(C(C(=O)O)O)O)O)O
InChI:InChI=1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:257.30 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.48 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00502
PubChem SID:3785
PubChem CID:10264
ChemIDplus:
CHEBI:17746
HMDB:
PDB Component ID:
MetaCyc ID:|D-XYLONATE|
UM-BBD ID:
BMRB ID:|D_xylonate_cadmium|

NMR related

MMCD Experimental_NMR: expnmr_00241 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3212019,20,16,103372.7N_AN_AN_A
2C3191821,17,14,84473.8N_AN_AN_A
3C3201921,18,15,92271.8N_AN_AN_A
4O161521,588N_AN_AN_AN_A
5C4171619,12,1155173.0N_AN_AN_A
6O141319,399N_AN_AN_AN_A
7C2181720,13,6,71164.1N_AN_AN_A
8O151420,477N_AN_AN_AN_A
9O121117,11010N_AN_AN_AN_A
10O1110171110N_AN_AN_AN_A
11O131218,266N_AN_AN_AN_A
12H10921N_AN_A3.7N_AN_AN_A
13H8719N_AN_A4.17N_AN_AN_A
14H9820N_AN_A3.38N_AN_AN_A
15H6618N_AN_A3.555N_AN_AN_A
16H7618N_AN_A3.805N_AN_AN_A
17H5516N_AN_A4.81N_AN_AN_A
18H3314N_AN_A4.14N_AN_AN_A
19H4415N_AN_A4.81N_AN_AN_A
20H1112N_AN_A12.35N_AN_AN_A
21H2213N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.047738054
C13N14 Mass data:171.064512243
C12N15 Mass data:166.047738054
C13N15 Mass data:171.064512243

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:
Isomer:
Salt:
Data Source:kegg;biocyc
Similar Structure:|cq_00599||cq_10783||cq_03018||cq_03017||cq_00390||cq_10674||cq_19966|
Comments: