Standard Compound Records

Database Entry: cq_10725

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Glucosan
Synonyms:D-Glucose, 1,6-anhydro- (6CI);Levoglucosan;6,8-Dioxabicyclo[3.2.1]octane, b-D- glucopyranose deriv.;1,6-Anhydro-b- D-glucopyranose;1,6-Anhydro-b-D-glucose;1,6-Anhydro-D-glucose;1,6-Anhydroglucose;Leucoglucosan;Levoglucosan (8CI);Glucosan;b-D-Glucopyranose, 1,6-anhydro-;1,6-Anhydro-beta-D-glucopyranose;1,6-Anhydro-beta-D-glucopyranose (levoglucosan);498-07-7;Anhydro-d-mannosan;beta-D-Glucopyranose, 1,6-anhydro-;7,8-dioxabicyclo[3.2.1]octane-2,3,4-triol;HMDB00640;
Molecular Weight:162.1406
Formula:C6H10O5
CAS:498-07-7
Isomeric SMILES:C1C2C(C(C(C(O1)O2)O)O)O
Canonical SMILES:C1C2C(C(C(C(O1)O2)O)O)O
InChI:InChI=1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3+,4-,5+,6-/m0/s1
Experimental Water Solubility:62.3 mg/mL [HMP experimental]
Predicted Water Solubility:138 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 1600 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.25 [MEYLAN,WM & HOWARD,PH (1995)]; -1.8 [Predicted by PubChem via XLOGP]; -2.17 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:272608
PubChem CID:79029
ChemIDplus:
CHEBI:
HMDB:|HMDB00640|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|1_6_anhydro_beta_d_glucose|

NMR related

MMCD Experimental_NMR: expnmr_00592 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00640||

HMDB_EXPERIMENTAL_HSQC: HMDB00640||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O111018,199N_AN_AN_AN_A
2O121120,288N_AN_AN_AN_A
3O131221,377N_AN_AN_AN_A
4O151417,191111N_AN_AN_AN_A
5O141317,161010N_AN_AN_AN_A
6C3171615,14,18,666103.0N_AN_AN_A
7C3181711,17,20,75573.2N_AN_AN_A
8C3201912,18,21,94472.8N_AN_AN_A
9C3212013,20,19,103371.2N_AN_AN_A
10C3191815,21,16,82276.8N_AN_AN_A
11C2161514,19,4,51168.0N_AN_AN_A
12H1111N_AN_A4.81N_AN_AN_A
13H2212N_AN_A4.81N_AN_AN_A
14H3313N_AN_A4.81N_AN_AN_A
15H6517N_AN_A4.97N_AN_AN_A
16H7618N_AN_A3.73N_AN_AN_A
17H9820N_AN_A3.49N_AN_AN_A
18H10921N_AN_A3.4N_AN_AN_A
19H8719N_AN_A3.97N_AN_AN_A
20H4416N_AN_A3.735N_AN_AN_A
21H5416N_AN_A3.985N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00640||

C12N14 Mass data:162.052823432
C13N14 Mass data:168.072952458
C12N15 Mass data:162.052823432
C13N15 Mass data:168.072952458

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 J3
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: