LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMFA07020006

Formula

C₂₂H₃₂O₄

Exact Mass

Calculate m/z

360.230061

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

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)

DTZDZUCBLITYQY-IYCXIOHDSA-N

InChi (Click to copy)

InChI=1S/C22H32O4/c1-21(23)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-22(2)24/h3-4,12,14,16,18H,5-7,9,11,13,15,17,19-20H2,1-2H3/b4-3-,14-12+,18-16+

SMILES (Click to copy)

C(/C=C/C=C/C#CC/C=C\CCCCCCCCOC(=O)C)OC(=O)C

Other Databases

PubChem CID

44613548

Calculated Physicochemical Properties

Heavy Atoms 26

Rings

Aromatic Rings

Rotatable Bonds 15

Van der Waals Molecular Volume 405.84

Topological Polar Surface Area 52.60

Hydrogen Bond Donors

Hydrogen Bond Acceptors 4

logP 5.47

Molar Refractivity 106.38

Admin

Created at

26th May 2026

Updated at