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

PubChem CID
56936283
Structure
2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxytridecanoic acid_small.png
Molecular Formula
Synonyms
  • 2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxytridecanoic acid
  • LMFA13010049
Molecular Weight
570.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-04-18
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

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

1.2 3D Status

Conformer generation is disallowed since too flexible

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]oxytridecanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C25H46O14/c1-2-3-4-5-6-7-8-9-10-13(27)22(23(34)35)39-25-21(33)19(31)17(29)15(38-25)12-36-24-20(32)18(30)16(28)14(11-26)37-24/h13-22,24-33H,2-12H2,1H3,(H,34,35)/t13-,14?,15?,16+,17+,18+,19+,20?,21?,22+,24-,25+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

VQTFDTKIJODNDR-LTIQMLLLSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCCCCCCCCC[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

C25H46O14
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 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
570.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
-0.1
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
17
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
570.28875614 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
570.28875614 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
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
698
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 Information Sources

  1. Metabolomics Workbench
    2-O-(beta-D-galactopyranosyl-(1->6)-beta-D-galactopyranosyl) 2S,3R-dihydroxytridecanoic acid
    https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=5741
  2. PubChem
CONTENTS