Standard Compound Records

Database Entry: cq_00655

2D-Structure

3D-Structure

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Basic Information

Name:beta-D-Galactose
Synonyms:beta-D-Galactose;59-23-4;C00962;(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;Beta D-Galactose;D-Galactose;GAL;GLB;Galactose;Part_of: Nonoate Complex;beta-D-galactoside;beta-D-galactosides;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
Molecular Weight:180.15588
Formula:C6H12O6
CAS:59-23-4;7296-64-2
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:837 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.57 [Predicted by ALOGPS]; -2.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00962
PubChem SID:4213
PubChem CID:439353
ChemIDplus:
CHEBI:
HMDB:|HMDB03449|
PDB Component ID:|GLB||GAL|
MetaCyc ID:|ALPHA-N-DIACETYLNEURAMINYL-23-BETA-D-ETC||L-GALACTOSE||GALACTOSE|
UM-BBD ID:
BMRB ID:|D_galactose|

NMR related

MMCD Experimental_NMR: expnmr_00012 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3222124,18,19,102277.481.679N_AN_A
2C3242322,23,17,123371.571.896N_AN_A
3O181722,201212N_AN_AN_AN_A
4C2191822,13,6,71162.269.825N_AN_A
5C3232224,21,16,114473.176.899N_AN_A
6O171624,588N_AN_AN_AN_A
7C3201918,21,14,86694.7105.061N_AN_A
8O131219,177N_AN_AN_AN_A
9C3212023,20,15,95576.076.315N_AN_A
10O161523,499N_AN_AN_AN_A
11O141320,21111N_AN_AN_AN_A
12O151421,31010N_AN_AN_AN_A
13H10922N_AN_A3.764.309N_AN_A
14H121124N_AN_A3.44.489N_AN_A
15H6619N_AN_A3.5354.918N_AN_A
16H7619N_AN_A3.7855.571N_AN_A
17H111023N_AN_A3.494.284N_AN_A
18H8720N_AN_A5.415.191N_AN_A
19H9821N_AN_A3.494.573N_AN_A
20H5517N_AN_A4.812.638N_AN_A
21H1113N_AN_A4.780.026N_AN_A
22H4416N_AN_A4.812.439N_AN_A
23H2214N_AN_A2.02.092N_AN_A
24H3315N_AN_A4.811.618N_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:aci; ago; atc; atu; baa; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bja; bld; bli; bma; bme; bpa; bpe; bps; bsu; bth; btk; cac; cef; cel; cgb; cgl; chy; cjk; cne; cpe; ctc; cte; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dsba; dsmi; dspd; dtni; yli; eba; eca; ecc; ecj; eco; efa; ehi; fnu; ftu; gka; gox; gsu; hhe; hin; hit; hma; hsa; lac; lic; lil; ljo; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mja; mka; mlo; mma; mmp; mmu; mpa; mpe; mtc; mth; mtu; neu; nfa; nph; oih; pab; pac; pae; pai; pfa; pfl; pfu; pha; pho; ppr; ppu; psb; psp; pst; pto; rba; rno; rpa; rso; rsp; sac; sak; sam; sau; sav; sce; sco; sec; ser; sfx; sil; sma; sme; spa; spb; spo; spt; spz; sth; stm; stt; sty; tde; tko; tma; tte; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; zmo; abo; aha; azo; bci; bmf; bpm; bta; bte; bxe; cal; cff; chu; cno; cpf; cpr; dde; dre; dyli; eci; ecp; ecsv; emte; fal; fra; ftf; fth; gbe; gfo; gme; hac; hch; hne; hso; hwa; ko; ldb; lsa; lsl; lwe; mav; msm; osa; pca; pen; pfo; pol; ptr; rde; reh; ret; reu; rfr; rha; sab; sao; sat; spd; sph; spi; spj; spk; sru; ssn; syg; tbd; tbr; xcv; xla; xtr; ypa; aaeo63363; anthra; asp62977; asp76114; bbac264462; bbro518; bbur139; bcer288681; bfra295405; bgar290434; bhal86665; blic279010; bmel29459; bpar519; bper520; bsub1423; bsui204722; bthe226186; cace1488; cbur227377; cdip1717; ceff196164; cglu196627; cjej195099; cmur83560; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; dvul882; ecar218491; ecol199310; ecol83334-1; efae226185; fnuc190304; frant; gkau235909; gsul35554; gvio251221; hhep235279; hinf71421; hmar272569; hsp64091; lint189518; ljoh257314; llac1360; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; meta; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmob267748; mmyc44101; mpen28227; mpul2107; msme246196; mxan246197; nfar247156; nmen65699; nsp103690; oihe182710; paer287; pgin242619; pint246198; plum243265; pmar167539; ppro298386; psp117; psp264201; psyr223283; ptor263820; rpal258594; rsol305; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; scoe1902; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; smel382; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssp1148; ssp84588; sthe264199; sthe299768; styp99287; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vvul196600; vvul216895; wsp80849; wsuc844; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203; anae240017; avar240292; babo262698; bant191218; bmel359391; caulo; cjei306537; cjej192222; daro159087; ddes207559; goxy290633; hinf281310; hpy; hpyl85963; human; iloi283942; laci272621; mtbcdc; mtbrv; mthe187420; nmen491; nmul323848; pacn267747; reut264198; rsph272943; sboy300268; sdys300267; tcru317025; vcho243277; vcho; vfis312309; vpar223926; xaxo190486; xcam314565; afm; ang; ani; aor; apl; bbt; bml; bmn; bmv; bpd; bpl; bra; cba; cbf; cbh; cbo; ccv; cdf; cfa; cha; cjd; cjj; ckl; cmi; dpkn; dsy; ecv; fps; ftl; ftn; ftw; gga; har; lbu; lip; llm; mbb; mbu; mfa; mhu; mms; mpt; msi; nmc; pic; rci; rme; sal; sen; spu; ssa; syr; syx; vco; vok; xom; yen; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;hmdb;biocyc
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_00638||cq_00088||cq_00116||cq_19771||cq_11904||cq_00019||cq_00975||cq_00918||cq_01393|
Comments: