LIPID MAPS

Structure Database (LMSD)

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Common Name

Tetrahydrobungeanool

Systematic Name

N-(2-Hydroxy-2-methylpropyl)tetradeca-2E,4E-dienamide

Synonyms

LM ID

LMFA08020321

Formula

C₁₈H₃₃NO₂

Exact Mass

Calculate m/z

295.251129

Sum Composition

NA 18:2;O

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 bungeanum (#328401)

Magnoliopsida (#3398)

Alkylamides from pericarps of Zanthoxylum bungeanum,
Phytochemistry, 1997

DOI: 10.1016/S0031-9422(97)84398-1

String Representations

InChiKey (Click to copy)

GJDPGFHVEKFXEZ-SQIWNDBBSA-N

InChi (Click to copy)

InChI=1S/C18H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(2,3)21/h12-15,21H,4-11,16H2,1-3H3,(H,19,20)/b13-12+,15-14+

SMILES (Click to copy)

C(/C=C/C=C/CCCCCCCCC)(=O)NCC(C)(C)O

Other Databases

PubChem CID

5321844

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 0

Aromatic Rings 0

Rotatable Bonds 12

Van der Waals Molecular Volume 340.62

Topological Polar Surface Area 49.33

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 4.70

Molar Refractivity 91.20

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Created at

23rd Apr 2021

Updated at