Standard Compound Records

Database Entry: cq_04148

2D-Structure

3D-Structure

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Basic Information

Name:Lactulose
Synonyms:Lactulose;29319-45-7;33980-82-4;4-O-beta-D-Galactopyranosyl-D-fructofuranose;4-O-beta-D-Galactopyranosyl-D-fructose;4-O-beta-D-Galattopiranosil-D-fruttofuranosio [Italian];40773-84-0;4618-18-2;5-17-07-00214 (Beilstein Handbook Reference);576-08-9;BRN 0093773;Bifiteral;Cephulac;Chronulac;D-Fructose, 4-O-beta-D-galactopyranosyl-;D-Lactulose;Duphalac;EINECS 225-027-7;Fructofuranose, 4-O-beta-D-galactopyranosyl-, D-;Isolactose;LACTULOSE;Lactulosa [INN-Spanish];Lactulosa [Spanish];Lactulose [USAN:BAN:INN:JAN];Lactulosum [INN-Latin];Lactulosum [Latin];Laevolac;Lattulosio [Italian];(2R,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-4,5-dihydroxy-2,5-dimethylol-tetrahydrofuran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol;(2R,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3R,4R,5S,6S)-2-[(2S,3S,4R,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;HMDB00740;;4-O-b-D-Galactopyranosyl-D-fructose;4-O-b-D-galactopyranosyl-D-Fructofuranose
Molecular Weight:342.29648
Formula:C12H22O11
CAS:29319-45-7;33980-82-4;40773-84-0;4618-18-2;576-08-9
Isomeric SMILES:C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OC2C(OC(C2O)(CO)O)CO)O)O)O)O
InChI:InChI=1/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
Experimental Water Solubility:764.0 mg/mL [MERCK (1989)]
Predicted Water Solubility:771 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-3.25 [Predicted by ALOGPS]; -4.3 [Predicted by PubChem via XLOGP]; -4.67 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07064
PubChem SID:163537
PubChem CID:11333
ChemIDplus:004618182
CHEBI:
HMDB:|HMDB00740|
PDB Component ID:
MetaCyc ID:|CPD-3561|
UM-BBD ID:
BMRB ID:|lactulose|

NMR related

MMCD Experimental_NMR: expnmr_00666 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00740||

HMDB_EXPERIMENTAL_HSQC: HMDB00740||

HMDB_PREDICTED_HNMR: HMDB00740 ||

HMDB_PREDICTED_CNMR: HMDB00740 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3444140,43,32,229975.1N_AN_AN_A
2C3403744,33,35,185578.5N_AN_AN_A
3C3434044,45,29,21101077.2N_AN_AN_A
4O322944,372222N_AN_AN_AN_A
5O333040,452323N_AN_AN_AN_A
6C2353240,24,11,122262.5N_AN_AN_A
7C4454243,33,36,301212105.0N_AN_AN_A
8O292643,71919N_AN_AN_AN_A
9C3373432,31,38,151111103.0N_AN_AN_A
10O242135,21414N_AN_AN_AN_A
11C2363345,25,13,143364.1N_AN_AN_A
12O302745,82020N_AN_AN_AN_A
13O312837,392121N_AN_AN_AN_A
14C3383537,41,26,168874.1N_AN_AN_A
15O252236,31515N_AN_AN_AN_A
16C3393631,42,34,174477.7N_AN_AN_A
17C3413838,42,27,197773.4N_AN_AN_A
18O262338,41818N_AN_AN_AN_A
19C3423939,41,28,206671.5N_AN_AN_A
20C2343139,23,9,101162.2N_AN_AN_A
21O272441,51717N_AN_AN_AN_A
22O282542,61616N_AN_AN_AN_A
23O232034,11313N_AN_AN_AN_A
24H221944N_AN_A3.27N_AN_AN_A
25H181540N_AN_A4.15N_AN_AN_A
26H211843N_AN_A3.97N_AN_AN_A
27H111035N_AN_A3.535N_AN_AN_A
28H121035N_AN_A3.785N_AN_AN_A
29H151237N_AN_A5.03N_AN_AN_A
30H131136N_AN_A3.685N_AN_AN_A
31H141136N_AN_A3.935N_AN_AN_A
32H161338N_AN_A3.73N_AN_AN_A
33H171439N_AN_A3.76N_AN_AN_A
34H191641N_AN_A3.49N_AN_AN_A
35H201742N_AN_A3.4N_AN_AN_A
36H9934N_AN_A3.535N_AN_AN_A
37H10934N_AN_A3.785N_AN_AN_A
38H7729N_AN_A4.81N_AN_AN_A
39H2224N_AN_A4.78N_AN_AN_A
40H8830N_AN_A2.0N_AN_AN_A
41H3325N_AN_A4.78N_AN_AN_A
42H4426N_AN_A4.81N_AN_AN_A
43H5527N_AN_A4.81N_AN_AN_A
44H6628N_AN_A4.81N_AN_AN_A
45H1123N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00740||

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:hsa
Location:Fridge C UW Box 5 E7
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: drug