Chemical Components in the PDB

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UMQ : Summary

Code

UMQ

One-letter code

X

Molecule name

UNDECYL-MALTOSIDE

Synonyms

UNDECYL-BETA-D-MALTOPYRANOSIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 undecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-undecoxy-oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Formula

C23 H44 O11

Formal charge

0

Molecular weight

496.589 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(CCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
SMILES CACTVS 3.341 CCCCCCCCCCCO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

IUPAC InChI

InChI=1S/C23H44O11/c1-2-3-4-5-6-7-8-9-10-11-31-22-20(30)18(28)21(15(13-25)33-22)34-23-19(29)17(27)16(26)14(12-24)32-23/h14-30H,2-13H2,1H3/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1

IUPAC InChI key

UYEMNFYVTFDKRG-ZNGNCRBCSA-N
UMQ

wwPDB Information

Atom count

78 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-09-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned