LIPID MAPS

Structure Database (LMSD)

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Common Name

22:1(5Z)(13Me,17Me,21Me)

Systematic Name

13,17,21-trimethyl-5Z-docosenoic acid

Synonyms

LM ID

LMPR0103010017

Formula

C₂₅H₄₈O₂

Exact Mass

Calculate m/z

380.36543

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Lubomirskia baikalensis (#289074)

Demospongiae (#6042)

Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003

Pubmed ID: 12691847

String Representations

InChiKey (Click to copy)

GNJWUBJYELNMEO-CLFYSBASSA-N

InChi (Click to copy)

InChI=1S/C25H48O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7,9,22-24H,5-6,8,10-21H2,1-4H3,(H,26,27)/b9-7-

SMILES (Click to copy)

C(CCC/C=C\CCCCCCC(C)CCCC(C)CCCC(C)C)(=O)O

Other Databases

CHEBI ID

188388

PubChem CID

52929811

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 0

Aromatic Rings 0

Rotatable Bonds 19

Van der Waals Molecular Volume 453.36

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 8.41

Molar Refractivity 119.20

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