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Structure Database (LMSD)

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Systematic Name

9Z-octadecen-6-ynoic acid

Synonyms

LM ID

LMFA01031276

Formula

C₁₈H₃₀O₂

Exact Mass

Calculate m/z

278.22458

Sum Composition

FA 18:3

Status

Active

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 0

Aromatic Rings 0

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

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Created at

19th May 2022

Updated at