LIPID MAPS

Structure Database (LMSD)

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Systematic Name

8-(5-Hexylthiophen-2-yl)octanoic acid

Synonyms

LM ID

LMFA00000053

Formula

C₁₈H₃₀O₂S

Exact Mass

Calculate m/z

310.196651

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Allium sativum (#4682)

Magnoliopsida (#3398)

Occurrence of Sulfur-Containing Fatty Acids in Allium sativum,
Nat Prod Comm, 2007

DOI: 10.1177/1934578X0700200713

String Representations

InChiKey (Click to copy)

IPHMYTYOJLRBNJ-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C18H30O2S/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h14-15H,2-13H2,1H3,(H,19,20)

SMILES (Click to copy)

C(CCCCCCCC1=CC=C(CCCCCC)S1)(=O)O

Other Databases

PubChem CID

163109791

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 1

Aromatic Rings 1

Rotatable Bonds 13

Van der Waals Molecular Volume 324.87

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 5.84

Molar Refractivity 91.21

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Created at

14th Apr 2025

Updated at