Standard Compound Records

Database Entry: cq_00694

2D-Structure

3D-Structure

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Basic Information

Name:6-Deoxy-L-galactose;L-Fucose
Synonyms:6-Deoxy-L-galactose;L-Fucose;(-)-Fucose;(-)-L-Fucose;2438-80-4;6-DEOXY-L-GALACTOSE;6-Deoxy-L-beta-galactose;6-Desoxygalactose;EINECS 219-452-7;Fucose;Fucose, L-;L-(-)-Fucose;L-Galactomethylose;L-Galactose, 6-deoxy-;(3R,4R,5S,6S)-6-methyltetrahydropyran-2,3,4,5-tetrol;(3R,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol;HMDB00174;
Molecular Weight:164.15648
Formula:C6H12O5
CAS:2438-80-4
Isomeric SMILES:C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O
Canonical SMILES:CC1C(C(C(C(O1)O)O)O)O
InChI:InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1
Experimental Water Solubility:985 mg/mL [HMP experimental]
Predicted Water Solubility:679.0 mg/mL [MEYLAN,WM et al. (1996)]; 857 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.38 [Predicted by ALOGPS]; -1.4 [Predicted by PubChem via XLOGP]; -1.56 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01019
PubChem SID:160301
PubChem CID:17106
ChemIDplus:002438804
CHEBI:18287
HMDB:|HMDB00174|
PDB Component ID:|FUC|
MetaCyc ID:|L-FUCOSE|
UM-BBD ID:
BMRB ID:|L_fucose|

NMR related

MMCD Experimental_NMR: expnmr_00075 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00174||

HMDB_EXPERIMENTAL_CNMR: HMDB00174||

HMDB_EXPERIMENTAL_HSQC: HMDB00174||

HMDB_PREDICTED_HNMR: HMDB00174 ||

HMDB_PREDICTED_CNMR: HMDB00174 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222023,20,15,114472.873.659N_AN_A
2C3232122,21,16,123377.776.644N_AN_A
3C3201822,19,14,95576.072.589N_AN_A
4O151322,388N_AN_AN_AN_A
5C3211923,17,18,102270.268.233N_AN_A
6O161423,477N_AN_AN_AN_A
7C3191720,17,13,86694.498.146N_AN_A
8O141220,299N_AN_AN_AN_A
9O171521,191111N_AN_AN_AN_A
10C1181621,5,6,71116.915.982N_AN_A
11O131119,11010N_AN_AN_AN_A
12H11922N_AN_A3.494.405N_AN_A
13H121023N_AN_A3.44.166N_AN_A
14H9720N_AN_A3.494.392N_AN_A
15H10821N_AN_A3.855.005N_AN_A
16H8619N_AN_A5.416.538N_AN_A
17H5518N_AN_A1.212.771N_AN_A
18H6518N_AN_A1.211.568N_AN_A
19H7518N_AN_A1.212.457N_AN_A
20H3315N_AN_A4.812.036N_AN_A
21H4416N_AN_A4.810.881N_AN_A
22H2214N_AN_A4.812.372N_AN_A
23H1113N_AN_A2.02.754N_AN_A

Mass Spectra related

C12N14 Mass data:164.068473496
C13N14 Mass data:170.088602523
C12N15 Mass data:164.068473496
C13N15 Mass data:170.088602523

Miscellanea

Order_Status:DONE
Organism:bfs; bth; cpe; ddi; dfru; dtni; ecc; ece; ecj; ecs; ecsi; egma; eles; elsa; eosa; esbi; esof; ezma; hin; hit; hsa; map; mmu; pac; sec; sfl; sfx; spn; spr; spt; stm; stt; sty; tcr; tma; vvy; bfr; cpf; dcin; eci; eco; ecp; emte; hso; ko; ptr; sbo; sdy; sgl; spd; afer243159; anae240017; babo262698; bmel359391; bsui204722; cjej192222; cjej195099; cpel335992; daro159087; gmet269799; hinf281310; human; laci272621; nmul323848; nwin323098; pacn267747; parc259536; pcar338963; pmar74546; rsph272943; sboy300268; sdys300267; selo1140; spom246200; ssp1131-1; tcru317025; xaxo190486; xcam314565; xfas183190; apl; cfa; csc; ecv; hip; hiq; rxy; sen; sfv
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:|cq_13219||cq_18299||cq_01463||cq_13364||cq_01525||cq_01105||cq_00693||cq_00361||cq_01083||cq_05044||cq_01557||cq_01327|
Comments: