An official website of the United States government

Ascaroside C

PubChem CID
44150098
Structure
Ascaroside C_small.png
Molecular Formula
Synonyms
  • Ascaroside C
  • 11002-17-8
  • DTXSID70149117
  • alpha-L-arabino-Hexopyranoside, 1-methyl-5-pentacosyl-1,5-pentanediyl bis(3,6-dideoxy-
  • (2R,3R,5R,6S)-2-(6-((2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl)oxyhentriacontan-2-yloxy)-6-methyloxane-3,5-diol
Molecular Weight
729.1 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2009-08-20
  • Modify:
    2025-01-18
Description
Ascaroside C has been reported in Ascaris suum with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Ascaroside C.png

1.2 3D Status

Conformer generation is disallowed since too many atoms, too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R,5R,6S)-2-[6-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhentriacontan-2-yloxy]-6-methyloxane-3,5-diol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C43H84O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-37(51-43-41(47)33-39(45)36(4)50-43)31-28-29-34(2)48-42-40(46)32-38(44)35(3)49-42/h34-47H,5-33H2,1-4H3/t34?,35-,36-,37?,38+,39+,40+,41+,42+,43-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

QGWBFEINIMLTDZ-XDAKOIIVSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(CCCC(C)O[C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H](C[C@H]([C@@H](O2)C)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C43H84O8
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

11002-17-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

ascaroside C

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
729.1 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
13.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
32
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
728.61661963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
728.61661963 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
118 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
51
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
785
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
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 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Disease Co-Occurrences in Literature

7 Taxonomy

The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106

8 Classification

8.1 MeSH Tree

8.2 ChemIDplus

8.3 EPA DSSTox Classification

8.4 LOTUS Tree

8.5 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS