LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG SVG

Systematic Name

9Z-octadecen-6-ynoic acid

Synonyms

LM ID

LMFA01031276

Formula

C₁₈H₃₀O₂

Exact Mass

Calculate m/z

278.224581

Sum Composition

FA 18:3

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Riccia fluitans (#41844)

Marchantiopsida (#186770)

9-octadecen-6-ynoic acid from Riccia fluitans,
Phytochemistry, 1987

DOI: 10.1016/S0031-9422(00)81767-7

String Representations

InChiKey (Click to copy)

BUCDDVUHZLDYJO-KTKRTIGZSA-N

InChi (Click to copy)

InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11,14-17H2,1H3,(H,19,20)/b10-9-

SMILES (Click to copy)

C(CCCCC#CC/C=C\CCCCCCCC)(=O)O

Other Databases

PubChem CID

171118571

Calculated Physicochemical Properties

Heavy Atoms 20

Rings

Aromatic Rings

Rotatable Bonds 12

Van der Waals Molecular Volume 326.98

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 5.33

Molar Refractivity 85.63

Admin

Created at

19th May 2022

Updated at