Standard Compound Records

Database Entry: cq_00515

2D-Structure

3D-Structure

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Basic Information

Name:D-Sorbose;D-xylo-Hexulose
Synonyms:D-Sorbose;D-xylo-Hexulose;3615-56-3;C00764;(3R,4R,5R)-2-methyloltetrahydropyran-2,3,4,5-tetrol;(3R,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol;(3R,4R,5R)-2-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
Molecular Weight:180.15588
Formula:C6H12O6
CAS:3615-56-3
Isomeric SMILES:C1[C@H]([C@@H]([C@H](C(O1)(CO)O)O)O)O
Canonical SMILES:C1C(C(C(C(O1)(CO)O)O)O)O
InChI:InChI=1/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1190.28 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.51 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00764
PubChem SID:4026
PubChem CID:439304
ChemIDplus:
CHEBI:17317
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|D_sorbose|

NMR related

MMCD Experimental_NMR: expnmr_00017 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4242223,18,19,176699.3110.571N_AN_A
2C3232124,22,16,125568.981.683N_AN_A
3O181624,201212N_AN_AN_AN_A
4C2191724,13,6,72264.167.150N_AN_A
5O171524,51111N_AN_AN_AN_A
6C3222023,21,15,114473.179.247N_AN_A
7O161423,41010N_AN_AN_AN_A
8C2201818,21,8,91163.969.630N_AN_A
9O131119,177N_AN_AN_AN_A
10C3211922,20,14,103370.771.373N_AN_A
11O151322,399N_AN_AN_AN_A
12O141221,288N_AN_AN_AN_A
13H121023N_AN_A3.484.702N_AN_A
14H6619N_AN_A3.6855.683N_AN_A
15H7619N_AN_A3.9353.738N_AN_A
16H11922N_AN_A3.494.627N_AN_A
17H8720N_AN_A3.6254.780N_AN_A
18H9720N_AN_A3.8754.817N_AN_A
19H10821N_AN_A3.414.830N_AN_A
20H5517N_AN_A2.00.503N_AN_A
21H4416N_AN_A4.811.799N_AN_A
22H1113N_AN_A4.781.034N_AN_A
23H3315N_AN_A4.812.472N_AN_A
24H2214N_AN_A4.810.842N_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_03657||cq_00537||cq_05048||cq_02835||cq_00179||cq_12137|
Comments: