LIPID MAPS

Structure Database (LMSD)

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Systematic Name

(2E,4E,9Z)-octadecatrien-6-yne-1,18-diol

Synonyms

LM ID

LMFA05000784

Formula

C₁₈H₂₈O₂

Exact Mass

Calculate m/z

276.20893

Sum Composition

FOH 18:5;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Bupleurum longiradiatum (#48104)

Magnoliopsida (#3398)

Polyacetylenes from Bupleurum longiradiatum.,
J Nat Prod, 2009

Pubmed ID: 19994846

DOI: 10.1021/np900534v

String Representations

InChiKey (Click to copy)

YZQVZNIBOPZYDK-UTKXXTPHSA-N

InChi (Click to copy)

InChI=1S/C18H28O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,10,12,14,16,19-20H,3-5,7,9,11,13,15,17-18H2/b2-1-,12-10+,16-14+

SMILES (Click to copy)

C(/C=C/C=C/C#CC/C=C\CCCCCCCCO)O

Other Databases

PubChem CID

44613550

Calculated Physicochemical Properties

Heavy Atoms 20

Rings

Aromatic Rings

Rotatable Bonds 11

Van der Waals Molecular Volume 324.34

Topological Polar Surface Area 40.46

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 2

logP 4.33

Molar Refractivity 87.28

Admin

Created at

26th May 2026

Updated at