LIPID MAPS

Structure Database (LMSD)

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Common Name

FAHFA 18:1(9Z)/9O(FA 18:0)

Systematic Name

9-(9Z-octadecenoyloxy)-octadecanoic acid

Synonyms

9-OAHSA

LM ID

LMFA07090028

Formula

C₃₆H₆₈O₄

Exact Mass

Calculate m/z

564.51176

Sum Composition

FAHFA 36:1;O

Abbrev Chains

FAHFA 18:1/18:0;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

PGKKGBQMNNEIHV-PFONDFGASA-N

InChi (Click to copy)

InChI=1S/C36H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-25-29-33-36(39)40-34(30-26-22-19-10-8-6-4-2)31-27-23-21-24-28-32-35(37)38/h14-15,34H,3-13,16-33H2,1-2H3,(H,37,38)/b15-14-

SMILES (Click to copy)

C(CCCCCCC(=O)O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)CCCCCCCCC

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Discovery of a class of endogenous mammalian lipids with anti-diabetic and anti-inflammatory effects,
Cell, 2014

Pubmed ID: 25303528

DOI: 10.1016/j.cell.2014.09.035

Other Databases

HMDB ID

HMDB0112109

CHEBI ID

136996

PubChem CID

13294502

Cayman ID

17039

Calculated Physicochemical Properties

Heavy Atoms 40

Rings 0

Aromatic Rings 0

Rotatable Bonds 33

Van der Waals Molecular Volume 658.60

Topological Polar Surface Area 63.60

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 4

logP 12.18

Molar Refractivity 172.41

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Created at

Updated at

14th Jun 2023