Standard Compound Records

Database Entry: cq_03656

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:D-Talose;D-talo-Hexose
Synonyms:D-Talose;D-talo-Hexose;2595-98-4;C06467;(3R,4R,5S,6S)-6-methyloltetrahydropyran-2,3,4,5-tetrol;(3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3R,4R,5S,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
Molecular Weight:180.15588
Formula:C6H12O6
CAS:2595-98-4
Isomeric SMILES:C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)O)O)O)O)O
InChI:InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5+,6+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:786.41 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:C06467
PubChem SID:8699
PubChem CID:441035
ChemIDplus:
CHEBI:28458
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00019 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222124,18,19,102277.483.623N_AN_A
2C3242322,23,17,123371.572.089N_AN_A
3O181722,201212N_AN_AN_AN_A
4C2191822,13,6,71162.266.444N_AN_A
5C3232224,21,16,114473.177.283N_AN_A
6O171624,588N_AN_AN_AN_A
7C3201918,21,14,86694.799.965N_AN_A
8O131219,177N_AN_AN_AN_A
9C3212023,20,15,95576.074.290N_AN_A
10O161523,499N_AN_AN_AN_A
11O141320,21111N_AN_AN_AN_A
12O151421,31010N_AN_AN_AN_A
13H10922N_AN_A3.764.346N_AN_A
14H121124N_AN_A3.43.996N_AN_A
15H6619N_AN_A3.5354.777N_AN_A
16H7619N_AN_A3.7855.252N_AN_A
17H111023N_AN_A3.495.091N_AN_A
18H8720N_AN_A5.415.149N_AN_A
19H9821N_AN_A3.493.907N_AN_A
20H5517N_AN_A4.810.339N_AN_A
21H1113N_AN_A4.781.616N_AN_A
22H4416N_AN_A4.811.907N_AN_A
23H2214N_AN_A2.04.295N_AN_A
24H3315N_AN_A4.810.757N_AN_A

Mass Spectra related

C12N14 Mass data:180.063388118
C13N14 Mass data:186.083517145
C12N15 Mass data:180.063388118
C13N15 Mass data:186.083517145

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:|cq_00668||cq_00197||cq_13571||cq_01172||cq_00161||cq_01031||cq_03653||cq_03655||cq_03654||cq_00497||cq_00638||cq_00655||cq_00088||cq_00116||cq_19771||cq_11904||cq_00019||cq_00975||cq_00918||cq_01393|
Comments: