Structure Database (LMSD)

Common Name
N-Isobutyl-2,4,8,10,12-tetradecapentaenamide
Systematic Name
(2E,4E,8E,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide
Synonyms
LM ID
LMFA08020195
Formula
C18H27NO
Exact Mass
Calculate m/z
273.209264
Sum Composition
NA 18:5
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 (#67937)
Magnoliopsida (#3398)
Amides of the fruit of Zanthoxylum spp.,
Phytochemistry, 1997

String Representations

InChiKey (Click to copy)
KVUKDCFEXVWYBN-FMBIJHKPSA-N
InChi (Click to copy)
InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8+,13-12+,15-14+
SMILES (Click to copy)
C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C

Other Databases

HMDB ID
HMDB0031184
CHEBI ID
165538
PubChem CID
5318518

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 323.91
Topological Polar Surface Area 29.10
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 4.62
Molar Refractivity 88.95

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Updated at
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