Standard Compound Records

Database Entry: cq_00176

2D-Structure

3D-Structure

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Basic Information

Name:Lactose;1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose;Milk sugar;alpha-Lactose;Anhydrous lactose
Synonyms:Lactose;1-beta-D-Galactopyranosyl-4-alpha-D-glucopyranose;Milk sugar;alpha-Lactose;Anhydrous lactose;14641-93-1;4-O-beta-D-Galactopyranosyl-alpha-D-glucopyranose;EINECS 238-691-8;alpha-D-Glucopyranose, 4-O-beta-D-galactopyranosyl-;(2S,3R,4R,5S,6S)-6-methylol-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2,3,4-triol;(2S,3R,4R,5S,6S)-6-(hydroxymethyl)-5-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,3,4-triol;HMDB00186;;(+)-lactose;4-O-Hexopyranosylhexose;Aletobiose;D-lactose;GLC-(4-1)GAL;Galactinum;LAT;LBT;Lactin;Lactobiose;Osmolactan;Saccharum lactin;beta-D-Galp-(1->4)-alpha-D-Glcp;beta-D-galactopyranosyl-(1->4)-alpha-D-glucopyranose;beta-D-galactopyranosyl-(1->4)-alpha-D-glucose;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-oxane-3,4,5-triol
Molecular Weight:342.29648
Formula:C12H22O11
CAS:14641-93-1;63-42-3
Isomeric SMILES:C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O
InChI:InChI=1/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1
Experimental Water Solubility:195 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:586 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.00 [Predicted by ALOGPS]; -4.3 [Predicted by PubChem via XLOGP]; -5.03 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00243
PubChem SID:661460
PubChem CID:84571
ChemIDplus:014641931
CHEBI:17716
HMDB:|HMDB00186|
PDB Component ID:|LBT|
MetaCyc ID:|LACTOSE|
UM-BBD ID:
BMRB ID:|alpha_lactose|

NMR related

MMCD Experimental_NMR: expnmr_00022 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00186||

HMDB_EXPERIMENTAL_CNMR: HMDB00186||

HMDB_EXPERIMENTAL_HSQC: HMDB00186||

HMDB_PREDICTED_HNMR: HMDB00186 ||

HMDB_PREDICTED_CNMR: HMDB00186 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3454341,33,43,22101076.580.973N_AN_A
2C3413945,31,35,184475.582.809N_AN_A
3O333145,372323N_AN_AN_AN_A
4C3434145,38,29,207771.284.665N_AN_A
5O312941,362121N_AN_AN_AN_A
6C2353341,24,11,122262.563.958N_AN_A
7C3373533,32,39,141212103.0113.844N_AN_A
8C3383643,36,26,158876.379.023N_AN_A
9O292743,71717N_AN_AN_AN_A
10C3363431,38,25,13111194.795.150N_AN_A
11O242235,21414N_AN_AN_AN_A
12O323037,402222N_AN_AN_AN_A
13C3393737,42,27,169974.175.768N_AN_A
14O262438,41818N_AN_AN_AN_A
15O252336,32020N_AN_AN_AN_A
16C3403832,44,34,173377.779.441N_AN_A
17C3424039,44,28,196673.481.784N_AN_A
18O272539,51919N_AN_AN_AN_A
19C3444240,42,30,215571.569.759N_AN_A
20C2343240,23,9,101162.265.637N_AN_A
21O282642,61616N_AN_AN_AN_A
22O302844,81515N_AN_AN_AN_A
23O232134,11313N_AN_AN_AN_A
24H222045N_AN_A3.024.167N_AN_A
25H181641N_AN_A4.05.683N_AN_A
26H201843N_AN_A3.735.007N_AN_A
27H111035N_AN_A3.5355.013N_AN_A
28H121035N_AN_A3.7854.916N_AN_A
29H141237N_AN_A5.035.305N_AN_A
30H151338N_AN_A3.494.142N_AN_A
31H131136N_AN_A5.415.641N_AN_A
32H161439N_AN_A3.734.706N_AN_A
33H171540N_AN_A3.764.307N_AN_A
34H191742N_AN_A3.493.932N_AN_A
35H211944N_AN_A3.44.452N_AN_A
36H9934N_AN_A3.5355.546N_AN_A
37H10934N_AN_A3.7855.014N_AN_A
38H7729N_AN_A4.811.669N_AN_A
39H2224N_AN_A4.78-0.077N_AN_A
40H4426N_AN_A4.813.589N_AN_A
41H3325N_AN_A2.01.550N_AN_A
42H5527N_AN_A4.811.625N_AN_A
43H6628N_AN_A4.810.537N_AN_A
44H8830N_AN_A4.812.187N_AN_A
45H1123N_AN_A4.780.081N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00186||

C12N14 Mass data:342.116211549
C13N14 Mass data:354.156469603
C12N15 Mass data:342.116211549
C13N15 Mass data:354.156469603

Miscellanea

Order_Status:DONE
Organism:ana; ath; bcl; bcz; bfr; bfs; bha; bld; bli; blo; bsu; bth; cac; cel; cme; cpe; daga; dame; dbmo; dcbr; dcin; ddha; ddi; ddpo; dfru; dkla; dme; dmgr; dncr; dtni; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; esbi; esof; estu; etae; evvi; zma; hsa; lac; lic; lil; ljo; lla; lpl; map; mmu; msu; pab; pac; pfu; pgi; pho; ppr; pto; rba; sac; sai; sam; san; sar; sas; sau; sav; sco; sep; ser; sfl; sfx; sha; sma; sme; smu; spa; spb; spg; spm; spn; spr; sps; spy; spz; sso; ssp; stc; stl; sto; syn; tac; tfu; tko; tma; tte; tth; ttj; tvo; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aba; abo; aci; aeh; aha; art; atc; atu; baa; bab; baf; bam; ban; bar; bas; bat; bbr; bbu; bca; bce; bch; bcn; bfl; bga; bhe; bja; bma; bmb; bme; bmf; bms; bpa; bpe; bpm; bpn; bps; bqu; bta; bte; btk; buc; bur; cab; cbu; cca; cch; ccr; cdi; cef; cfa; cgb; cgl; cmu; cpa; cpf; cpj; cpn; cpr; cps; cpt; cta; ctc; cte; ctr; cvi; dar; dde; dge; dra; dre; dvu; eba; eci; ecp; ecsv; emte; esja; espu; ezma; fnu; gbe; gfo; gka; gme; gox; gsu; hch; hdu; hin; hit; hma; hso; ilo; jan; ko; ldb; lin; lmf; lmo; lpf; lpn; lpp; lsa; lsl; lxx; mag; mcp; mes; mfl; mga; mge; mhj; mhp; mhy; mlo; mmo; mmy; mpe; mpn; mpu; msy; mta; net; neu; ngo; nma; nme; noc; nwi; oih; osa; pae; pat; pca; pcu; pfl; pfo; pha; pin; plt; plu; pmu; pol; ppu; psb; psp; pst; ptr; rde; ret; reu; rfr; rle; rme; rno; rpa; rpb; rpc; rpd; rru; rso; rsp; saa; sab; sag; sak; sal; sao; sbo; sdn; sdy; sec; sgl; she; shm; sil; sit; son; spd; sph; spi; spj; spk; spt; ssc; ssn; sth; stm; stt; sty; sus; tbd; tde; tpa; vch; xtr; ypa; ypn; anae240017; asp62977; baph224915; bflo203907; bmel359391; bsp107806; bsui204722; caulo; cblo203907; cglu196627-1; frant; goxy290633; hhep235279; hinf281310; human; laci272621; lint189518; ljoh257314; mgen2097; mhyo295358; mmyc44101; ngon242231; nmen491; nmen65699; noce323261; nwin323098; pacn267747; rsph272943; saur158879; saur282458; saur282459; saur93062; sdys300267; sepi176279; vcho243277; vfis312309; xaxo190486; xcam314565; xfas183190; ade; afm; ani; aor; apl; bci; bvi; bxe; cbe; cfe; cmi; csc; ecv; eli; fjo; fno; gga; hne; kra; lbu; lre; mfa; mmc; mmr; mmw; mxa; nar; nha; pau; pen; pic; pla; rpe; rrs; sat; sde; sen; sfr; sfv; shn; slo; spu; sru; ssa; tet; tpt; vco; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:|cq_03590||cq_03619||cq_00612||cq_01262||cq_01263||cq_12075||cq_01223||cq_01790||cq_00150||cq_00132||cq_03620|
Comments: