LIPID MAPS

Structure Database (LMSD)

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Common Name

PsiAalpha

Systematic Name

8R-hydroxy-9Z,12Z-octadecadien-5S-olide

Synonyms

LM ID

LMFA07040139

Formula

C₁₈H₃₀O₃

Exact Mass

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294.219495

Sum Composition

FA 18:3;O

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

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Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aspergillus nidulans (#162425)

Eurotiomycetes (#147545)

Structural elucidation of sporogenic fatty acid metabolites from Aspergillus nidulans,
Tetrahedron Letts, 1990

DOI: 10.1016/S0040-4039(00)97482-3

String Representations

InChiKey (Click to copy)

VLPHJTSSBQZBFD-JFKQHRMJSA-N

InChi (Click to copy)

InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-11-16(19)14-15-17-12-10-13-18(20)21-17/h6-7,9,11,16-17,19H,2-5,8,10,12-15H2,1H3/b7-6-,11-9-/t16-,17-/m0/s1

SMILES (Click to copy)

[C@H]1(CCCC(=O)O1)CC[C@@H](O)/C=C\C/C=C\CCCCC

Other Databases

PubChem CID

14754245

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 1

Aromatic Rings 0

Rotatable Bonds 10

Van der Waals Molecular Volume 326.05

Topological Polar Surface Area 48.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 4.88

Molar Refractivity 87.03

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Created at

22nd Oct 2020

Updated at