Standard Compound Records

Database Entry: cq_01594

2D-Structure

3D-Structure

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Basic Information

Name:alpha-L-Arabinose
Synonyms:alpha-L-Arabinose;C02604;(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-/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:C02604
PubChem SID:5591
PubChem CID:439764
ChemIDplus:
CHEBI:28772
HMDB:
PDB Component ID:|ARB|
MetaCyc ID:|ARABINOSE|
UM-BBD ID:
BMRB ID:|L_arabinose|

NMR related

MMCD Experimental_NMR: expnmr_00208 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201919,18,14,103375.379.177N_AN_A
2C3191820,17,13,94475.785.286N_AN_A
3C3181720,16,12,82270.475.210N_AN_A
4O141320,477N_AN_AN_AN_A
5C3171619,15,11,75596.9106.554N_AN_A
6O131219,388N_AN_AN_AN_A
7C2161518,15,5,61166.168.858N_AN_A
8O121118,266N_AN_AN_AN_A
9O151417,161010N_AN_AN_AN_A
10O111017,199N_AN_AN_AN_A
11H10920N_AN_A3.494.483N_AN_A
12H9819N_AN_A3.494.748N_AN_A
13H8718N_AN_A3.414.405N_AN_A
14H7617N_AN_A5.415.938N_AN_A
15H5516N_AN_A3.6254.633N_AN_A
16H6516N_AN_A3.8755.096N_AN_A
17H4414N_AN_A4.810.323N_AN_A
18H3313N_AN_A4.810.792N_AN_A
19H2212N_AN_A4.810.713N_AN_A
20H1111N_AN_A2.04.930N_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:mhyo295358; mjan243232
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_01328||cq_01389|
Comments: