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Sumalactone C

PubChem CID
156581560
Structure
Sumalactone C_small.png
Sumalactone C_3D_Structure.png
Molecular Formula
Synonyms
  • Sumalactone C
  • (5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione
  • (5R)-12,14-dihydroxy-5-((1S)-1-hydroxyethyl)-4-oxabicyclo(9.4.0)pentadeca-1(11),12,14-triene-3,10-dione
  • CHEBI:207365
Molecular Weight
308.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Dates
  • Create:
    2021-08-24
  • Modify:
    2025-01-18
Description
Sumalactone C is an aromatic ketone.
Sumalactone C has been reported in Penicillium sumatraense with data available.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Sumalactone C.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5R)-12,14-dihydroxy-5-[(1S)-1-hydroxyethyl]-4-oxabicyclo[9.4.0]pentadeca-1(11),12,14-triene-3,10-dione
Computed by Lexichem TK 2.7.0 (PubChem release 2021.08.13)

2.1.2 InChI

InChI=1S/C16H20O6/c1-9(17)14-5-3-2-4-12(19)16-10(7-15(21)22-14)6-11(18)8-13(16)20/h6,8-9,14,17-18,20H,2-5,7H2,1H3/t9-,14+/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.3 InChIKey

AUXDEJONYQAXNK-LKFCYVNXSA-N
Computed by InChI 1.0.6 (PubChem release 2021.08.13)

2.1.4 SMILES

C[C@@H]([C@H]1CCCCC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H20O6
Computed by PubChem 2.1 (PubChem release 2021.08.13)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Metabolomics Workbench ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
308.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
XLogP3-AA
Property Value
1.9
Reference
Computed by XLogP3 3.0 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Exact Mass
Property Value
308.12598835 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Monoisotopic Mass
Property Value
308.12598835 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.08.13)
Property Name
Topological Polar Surface Area
Property Value
104 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
409
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.08.13)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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 2021.08.13)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

6 Taxonomy

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

7 Classification

7.1 ChEBI Ontology

7.2 The Natural Products Atlas Classification

7.3 LOTUS Tree

7.4 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS