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PRD_900004

Summary
Name:BETA-LACTOSE
Formula:C12 H22 O11
Fomular weight:342.296
Component type:saccharide
Polymer sequences:BGC, GAL
Non-polymer components:
BIRD class:Nutrient
Represented as:branched
Description:oligosaccharide

ProgramVersionName
ACDLabs12.014-O-beta-D-galactopyranosyl-beta-D-glucopyranose
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-4,5,6-tris(oxida nyl)oxan-3-yl]oxy-oxane-3,4,5-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(C(C(O)C(O)C(CO)O1)O)OC2C(C(C(OC2CO)O)O)O
InChIInChI1.03InChI=1S/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
InChIKeyInChI1.03GUBGYTABKSRVRQ-DCSYEGIMSA-N
SMILES_CANONICALCACTVS3.385OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
SMILESCACTVS3.385OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[CH]1O
SMILES_CANONICALOpenEye OEToolkits2.0.7C([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
SMILESOpenEye OEToolkits2.0.7C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O

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PDB entries from 2024-03-27

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