Structure Database (LMSD)

Common Name
Hydroxy lanyuamide II
Systematic Name
2'-hydroxy-N-(isobutyl)-12-oxo-tetradeca-2E,4E,8Z-trienamide
Synonyms
  • 12-oxo-tetradeca-2,4,8-trienoic acid (2-hydroxy-2-methyl-propyl)amide
LM ID
LMFA08020414
Formula
C18H29NO3
Exact Mass
Calculate m/z
307.214744
Sum Composition
NA 18:4;O2
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Zanthoxylum ailanthoides (#159071)
Magnoliopsida (#3398)
Chemical Constituents from the Root Bark of FormosanZanthoxylumailanthoides,
J Chin Chem Soc, 2013

String Representations

InChiKey (Click to copy)
VBPJOLZEHVDXMU-RLMPMMINSA-N
InChi (Click to copy)
InChI=1S/C18H29NO3/c1-4-16(20)13-11-9-7-5-6-8-10-12-14-17(21)19-15-18(2,3)22/h7-10,12,14,22H,4-6,11,13,15H2,1-3H3,(H,19,21)/b9-7-,10-8+,14-12+
SMILES (Click to copy)
C(/C=C/C=C/CC/C=C\CCC(=O)CC)(=O)NCC(C)(C)O

Other Databases

PubChem CID
170169880

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 11
Van der Waals Molecular Volume 344.13
Topological Polar Surface Area 66.40
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.65
Molar Refractivity 91.50

Admin

Created at
22nd Dec 2023
Updated at
22nd Dec 2023