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1-(O-alpha-D-mannopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol

PubChem CID
42607365
Structure
1-(O-alpha-D-mannopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol_small.png
Molecular Formula
Synonyms
  • 1-(O-alpha-D-mannopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol
  • CHEBI:183210
  • LMFA13010031
  • 1-(O-alpha-D-mannopyranosyl)-29-keto-(3R,31R)-dotriacontanediol
  • (2R,30R)-2,30-dihydroxy-32-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacontan-4-one
Molecular Weight
675.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-06-10
  • Modify:
    2025-01-25
Description
1-(O-alpha-D-mannopyranosyl)-29-keto-(3R,31R)-dotriacontanediol is an O-acyl carbohydrate.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(O-alpha-D-mannopyranosyl)-29-keto-(1,3R,31R)-dotriacontanetriol.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

(2R,30R)-2,30-dihydroxy-32-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydotriacontan-4-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C38H74O9/c1-31(40)29-33(42)26-24-22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-25-32(41)27-28-46-38-37(45)36(44)35(43)34(30-39)47-38/h31-32,34-41,43-45H,2-30H2,1H3/t31-,32-,34?,35-,36?,37-,38+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JDZCCUPQBXSRFJ-UMSNNPMJSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H](CC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H](C([C@@H](C(O1)CO)O)O)O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C38H74O9
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
675.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
33
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
674.53328393 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
674.53328393 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
157 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
47
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
709
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
5
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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

CONTENTS