Standard Compound Records

Database Entry: cq_00668

2D-Structure

3D-Structure

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Basic Information

Name:alpha-D-Galactose
Synonyms:alpha-D-Galactose;59-23-4;C00984;(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;HMDB00471;
Molecular Weight:180.15588
Formula:C6H12O6
CAS:59-23-4;3646-73-9
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:
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:C00984
PubChem SID:4231
PubChem CID:439357
ChemIDplus:
CHEBI:28061
HMDB:|HMDB00471|
PDB Component ID:|GLA|
MetaCyc ID:|ALPHA-D-GALACTOSE||GALACTOSE|
UM-BBD ID:
BMRB ID:|D_galactose|

NMR related

MMCD Experimental_NMR: expnmr_00012 ||

HMDB_PREDICTED_HNMR: HMDB00471 ||

HMDB_PREDICTED_CNMR: HMDB00471 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222124,18,19,102277.484.506N_A71.30
2C3242322,23,17,123371.570.374N_A70.28
3O181722,201212N_AN_AN_AN_A
4C2191822,13,6,71162.261.000N_A62.04
5C3232224,21,16,114473.180.607N_A70.13
6O171624,588N_AN_AN_AN_A
7C3201918,21,14,86694.795.966N_A93.18
8O131219,177N_AN_AN_AN_A
9C3212023,20,15,95576.078.567N_A69.35
10O161523,499N_AN_AN_AN_A
11O141320,21111N_AN_AN_AN_A
12O151421,31010N_AN_AN_AN_A
13H10922N_AN_A3.765.274N_AN_A
14H121124N_AN_A3.45.196N_AN_A
15H6619N_AN_A3.5354.814N_AN_A
16H7619N_AN_A3.7855.756N_AN_A
17H111023N_AN_A3.494.665N_AN_A
18H8720N_AN_A5.416.408N_AN_A
19H9821N_AN_A3.494.251N_AN_A
20H5517N_AN_A4.810.259N_AN_A
21H1113N_AN_A4.78-0.217N_AN_A
22H4416N_AN_A4.810.096N_AN_A
23H2214N_AN_A2.01.321N_AN_A
24H3315N_AN_A4.810.017N_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:ath_tair; hsa; ; aful2234; anae240017; asp62977; avar240292; bant191218; bmel359391; bsui204722; caulo; cbur227377; cjei306537; cjej192222; cjej195099; daro159087; ddes207559; frant; goxy290633; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; mgen2097; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nmen491; nmen65699; nmul323848; pacn267747; rcon781; reut264198; rpro782; rsph272943; rtyp257363; saur282458; saur282459; saur93062; sboy300268; sdys300267; sepi176279; spom246200; tcru317025; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; babo262698
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_00197||cq_13571||cq_01172||cq_00161||cq_01031||cq_03653||cq_03655||cq_03654||cq_03656||cq_00497||cq_00638||cq_00655||cq_00088||cq_00116||cq_19771||cq_11904||cq_00019||cq_00975||cq_00918||cq_01393|
Comments: