Standard Compound Records

Database Entry: cq_01874

2D-Structure

3D-Structure

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Basic Information

Name:Aryl beta-D-glucoside
Synonyms:Aryl beta-D-glucoside;.beta.-D-Glucopyranoside, phenyl-;1464-44-4;30370-91-3;5-17-07-00046 (Beilstein Handbook Reference);62505-72-0;BRN 0087517;EINECS 215-978-6;Glucopyranoside, phenyl-, beta-D-;Phenol glucoside;Phenyl beta-D-glucopyranoside;Phenyl beta-D-glucoside;Phenylglucoside;beta-D-Glucopyranoside, phenyl;(2S,3S,4R,5R,6R)-2-methylol-6-phenoxy-tetrahydropyran-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol;(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol
Molecular Weight:256.25184
Formula:C12H16O6
CAS:1464-44-4;30370-91-3;62505-72-0
Isomeric SMILES:C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical SMILES:C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
InChI:InChI=1/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1
Experimental Water Solubility:2.98E+004 mg/L [BEILSTEIN]
Predicted Water Solubility:47.72 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.75 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.64 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03097
PubChem SID:207037
PubChem CID:65080
ChemIDplus:001464444
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|phenyl_beta_D_glucoside|

NMR related

MMCD Experimental_NMR: expnmr_00780 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3232024,25,511120.5N_AN_AN_A
2C3242123,26,622129.5N_AN_AN_A
3C3252123,27,732129.5N_AN_AN_A
4C3262224,28,844114.5N_AN_AN_A
5C3272225,28,954114.5N_AN_AN_A
6C2292434,17,10,116662.2N_AN_AN_A
7C4282326,27,2177157.5N_AN_AN_A
8C3342929,33,22,168877.7N_AN_AN_A
9C3332834,32,20,159971.5N_AN_AN_A
10C3322733,31,19,14101073.4N_AN_AN_A
11C3312632,30,18,13111173.4N_AN_AN_A
12C3302531,22,21,121212102.0N_AN_AN_A
13O171429,11313N_AN_AN_AN_A
14O201733,41414N_AN_AN_AN_A
15O191632,31515N_AN_AN_AN_A
16O181531,21616N_AN_AN_AN_A
17O221934,301818N_AN_AN_AN_A
18O211828,301717N_AN_AN_AN_A
19H10829N_AN_A3.535N_AN_AN_A
20H11829N_AN_A3.785N_AN_AN_A
21H161334N_AN_A3.76N_AN_AN_A
22H151233N_AN_A3.4N_AN_AN_A
23H141132N_AN_A3.49N_AN_AN_A
24H131031N_AN_A3.91N_AN_AN_A
25H12930N_AN_A5.88N_AN_AN_A
26H5523N_AN_A6.99N_AN_AN_A
27H6624N_AN_A7.27N_AN_AN_A
28H7625N_AN_A7.27N_AN_AN_A
29H8726N_AN_A6.77N_AN_AN_A
30H9727N_AN_A6.77N_AN_AN_A
31H1117N_AN_A4.78N_AN_AN_A
32H4420N_AN_A4.81N_AN_AN_A
33H3319N_AN_A4.81N_AN_AN_A
34H2218N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:256.094688246
C13N14 Mass data:268.1349463
C12N15 Mass data:256.094688246
C13N15 Mass data:268.1349463

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_08208||cq_01585|
Comments: