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Herculin

PubChem CID
5318023
Structure
Herculin_small.png
Herculin_3D_Structure.png
Molecular Formula
Synonyms
  • Herculin
  • (2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
  • N-isobutyl-2,8-dodecadienamide
  • CHEBI:165526
  • LMFA08020180
Molecular Weight
251.41 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-01-18
  • Modify:
    2025-01-18
Description
Herculin is a fatty amide.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Herculin.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H29NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-7,12-13,15H,4-5,8-11,14H2,1-3H3,(H,17,18)/b7-6+,13-12+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

JNPRQUIWDVDHIT-GYIPPJPDSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CCC/C=C/CCCC/C=C/C(=O)NCC(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H29NO
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 HMDB ID

2.3.3 Lipid Maps ID (LM_ID)

2.3.4 Metabolomics Workbench ID

2.3.5 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • herculin
  • herculin protein, human
  • herculin protein, mouse
  • herculin protein, rat
  • human myogenic factor, Myf-6
  • MRF4
  • muscle regulatory factor 4
  • Myf-6
  • MYF6 protein, human
  • Myf6 protein, mouse
  • Myf6 protein, rat
  • myogenic factor 6
  • myogenic factor 6 (herculin) protein, human
  • myogenic factor 6 protein, mouse
  • myogenic factor 6 protein, rat
  • myogenic factor, Myf-6

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
251.41 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
251.224914549 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
251.224914549 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
29.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
254
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
0
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
2
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)

3.2 Experimental Properties

3.2.1 Physical Description

Solid

3.2.2 Melting Point

59 - 60 °C

3.3 Chemical Classes

3.3.1 Lipids

Fatty Acyls [FA] -> Fatty amides [FA08] -> N-acyl amines [FA0802]

5 Chemical Vendors

6 Pharmacology and Biochemistry

6.1 Human Metabolite Information

6.1.1 Cellular Locations

  • Extracellular
  • Membrane

7 Literature

7.1 Consolidated References

7.2 NLM Curated PubMed Citations

7.3 Chemical Co-Occurrences in Literature

7.4 Chemical-Gene Co-Occurrences in Literature

7.5 Chemical-Disease Co-Occurrences in Literature

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 Chemical Co-Occurrences in Patents

8.3 Chemical-Disease Co-Occurrences in Patents

8.4 Chemical-Gene Co-Occurrences in Patents

9 Taxonomy

10 Classification

10.1 MeSH Tree

10.2 ChEBI Ontology

10.3 LIPID MAPS Classification

10.4 MolGenie Organic Chemistry Ontology

11 Information Sources

  1. ChEBI
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
  3. LIPID MAPS
    Lipid Classification
    https://www.lipidmaps.org/
  4. Metabolomics Workbench
  5. Natural Product Activity and Species Source (NPASS)
  6. Wikidata
    (2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
    https://www.wikidata.org/wiki/Q76303510
  7. PubChem
  8. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
  9. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS