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2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid

PubChem CID
56936284
Structure
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid_small.png
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid_3D_Structure.png
Molecular Formula
Synonyms
  • 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid
  • CHEBI:168052
  • LMFA13010050
  • (2S,3R)-3-hydroxy-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyundecanoic acid
Molecular Weight
542.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-04-18
  • Modify:
    2025-01-25
Description
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid is an O-acyl carbohydrate.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-3-hydroxy-2-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyundecanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C23H42O14/c1-2-3-4-5-6-7-8-11(25)20(21(32)33)37-23-19(31)17(29)15(27)13(36-23)10-34-22-18(30)16(28)14(26)12(9-24)35-22/h11-20,22-31H,2-10H2,1H3,(H,32,33)/t11-,12?,13?,14+,15+,16+,17+,18?,19?,20+,22-,23+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

NKNRGTAHDBGTEI-DJBLQEKISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCC[C@H]([C@@H](C(=O)O)O[C@H]1C([C@H]([C@H](C(O1)CO[C@H]2C([C@H]([C@H](C(O2)CO)O)O)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C23H42O14
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
542.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-1.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
14
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
15
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
542.25745601 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
542.25745601 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
236 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
667
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
8
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Classification

5.1 ChEBI Ontology

5.2 MolGenie Organic Chemistry Ontology

6 Information Sources

  1. ChEBI
    2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:168052
  2. Metabolomics Workbench
    2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxyundecanoic acid
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5742
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS