LIPID MAPS

Structure Database (LMSD)

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Common Name

Hydroxy lanyuamide I

Systematic Name

2'-hydroxy-N-(isobutyl)-8-oxo-tetradeca-2E,4E-dienamide

Synonyms

8-oxo-tetradeca-2,4-dienoic acid (2-hydroxy-2-methyl-propyl)amide

LM ID

LMFA08020413

Formula

C₁₈H₃₁NO₃

Exact Mass

Calculate m/z

309.230394

Sum Composition

NA 18:3;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

View NP-MRD ID(NMR) spectrum

Classification

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

DOI: 10.1002/jccs.200300178

String Representations

InChiKey (Click to copy)

FIGNHNKYVQYJHG-DQBULIGTSA-N

InChi (Click to copy)

InChI=1S/C18H31NO3/c1-4-5-6-9-12-16(20)13-10-7-8-11-14-17(21)19-15-18(2,3)22/h7-8,11,14,22H,4-6,9-10,12-13,15H2,1-3H3,(H,19,21)/b8-7+,14-11+

SMILES (Click to copy)

OC(CNC(=O)/C=C/C=C/CCC(CCCCCC)=O)(C)C

Other Databases

PubChem CID

171117773

Calculated Physicochemical Properties

Heavy Atoms 22

Rings

Aromatic Rings

Rotatable Bonds 12

Van der Waals Molecular Volume 346.77

Topological Polar Surface Area 66.40

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 3.88

Molar Refractivity 91.59

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Created at

22nd Dec 2023

Updated at