LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Methyl 10R-hydroxydodec-8E-en-11-ynoate

Synonyms

LM ID

LMFA01050594

Formula

C₁₃H₂₀O₃

Exact Mass

Calculate m/z

224.141245

Sum Composition

FA 13:3;O

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

unclassified Petrosia (#2627599)

Demospongiae (#6042)

New acetylenic enol ethers of glycerol from the sponge Petrosia sp.,
J Nat Prod, 1999

Pubmed ID: 9917297

String Representations

InChiKey (Click to copy)

LQSJBMSGPQIZBT-OANVXVOSSA-N

InChi (Click to copy)

InChI=1S/C13H20O3/c1-3-12(14)10-8-6-4-5-7-9-11-13(15)16-2/h1,8,10,12,14H,4-7,9,11H2,2H3/b10-8+/t12-/m0/s1

SMILES (Click to copy)

C(CCCCCC/C=C/[C@@H](O)C#C)(=O)OC

Other Databases

PubChem CID

10751621

Calculated Physicochemical Properties

Heavy Atoms 16

Rings

Aromatic Rings

Rotatable Bonds 9

Van der Waals Molecular Volume 249.27

Topological Polar Surface Area 46.53

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 3

logP 2.34

Molar Refractivity 64.21

Admin

Created at

2nd Jul 2021

Updated at