Standard Compound Records

Database Entry: cq_00638

2D-Structure

3D-Structure

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Basic Information

Name:alpha-D-Mannose
Synonyms:alpha-D-Mannose;29696-75-1;(2S,3R,4R,5S,6S)-6-methyloltetrahydropyran-2,3,4,5-tetrol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol
Molecular Weight:180.15588
Formula:C6H12O6
CAS:29696-75-1;3458-28-4
Isomeric SMILES:C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](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:7.13E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:786.41 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.43 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00936
PubChem SID:763141
PubChem CID:185698
ChemIDplus:029696751
CHEBI:28729
HMDB:
PDB Component ID:|MAN|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|D_mannose|

NMR related

MMCD Experimental_NMR: expnmr_00014 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222124,18,19,102277.479.089N_AN_A
2C3242322,23,17,123371.577.294N_AN_A
3O181722,201212N_AN_AN_AN_A
4C2191822,13,6,71162.270.768N_AN_A
5C3232224,21,16,114473.176.824N_AN_A
6O171624,588N_AN_AN_AN_A
7C3201918,21,14,86694.7103.583N_AN_A
8O131219,177N_AN_AN_AN_A
9C3212023,20,15,95576.077.243N_AN_A
10O161523,499N_AN_AN_AN_A
11O141320,21111N_AN_AN_AN_A
12O151421,31010N_AN_AN_AN_A
13H10922N_AN_A3.764.655N_AN_A
14H121124N_AN_A3.44.366N_AN_A
15H6619N_AN_A3.5354.537N_AN_A
16H7619N_AN_A3.7854.983N_AN_A
17H111023N_AN_A3.495.161N_AN_A
18H8720N_AN_A5.416.190N_AN_A
19H9821N_AN_A3.494.785N_AN_A
20H5517N_AN_A4.810.357N_AN_A
21H1113N_AN_A4.780.070N_AN_A
22H4416N_AN_A4.812.076N_AN_A
23H2214N_AN_A2.01.393N_AN_A
24H3315N_AN_A4.811.442N_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;pdb
Similar Structure:|cq_00668||cq_00197||cq_13571||cq_01172||cq_00161||cq_01031||cq_03653||cq_03655||cq_03654||cq_03656||cq_00497||cq_00655||cq_00088||cq_00116||cq_19771||cq_11904||cq_00019||cq_00975||cq_00918||cq_01393|
Comments: