LIPID MAPS

Structure Database (LMSD)

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Systematic Name

8-(6-Pentylthian-2-yl)octanoic acid

Synonyms

LM ID

LMFA00000055

Formula

C₁₈H₃₄O₂S

Exact Mass

Calculate m/z

314.227951

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)

ZAVQMLQVNYVIRD-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C18H34O2S/c1-2-3-7-11-16-13-10-14-17(21-16)12-8-5-4-6-9-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

SMILES (Click to copy)

C(CCCCCCCC1CCCC(CCCCC)S1)(=O)O

Other Databases

PubChem CID

163116080

Calculated Physicochemical Properties

Heavy Atoms 21

Rings 1

Aromatic Rings

Rotatable Bonds 12

Van der Waals Molecular Volume 341.05

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.61

Molar Refractivity 94.14

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Created at

14th Apr 2025

Updated at