Structure Database (LMSD)

Common Name
Herculin
Systematic Name
(2E,8E)-N-(2-methylpropyl)dodeca-2,8-dienamide
Synonyms
LM ID
LMFA08020180
Formula
C16H29NO
Exact Mass
Calculate m/z
251.224914
Sum Composition
NA 16:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty amides [FA08]
N-acyl amines [FA0802]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zanthoxylum americanum (#354526)
Magnoliopsida (#3398)
Herculin, a pungent insecticidal constituent of Southern prickly ash bark.,
J Am Chem Soc, 1948
Pubmed ID: 18105977

String Representations

InChiKey (Click to copy)
JNPRQUIWDVDHIT-GYIPPJPDSA-N
InChi (Click to copy)
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+
SMILES (Click to copy)
C(/C=C/CCCC/C=C/CCC)(=O)NCC(C)C

Other Databases

HMDB ID
HMDB0030275
CHEBI ID
165526
PubChem CID
5318023

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 297.23
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.52
Molar Refractivity 79.99

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Created at
-
Updated at
31st Jan 2024