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Structure Database (LMSD)

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Systematic Name

17-methyl-trans-4,5-methyleneoctadecanoic acid

Synonyms

LM ID

LMFA01140099

Formula

C₂₀H₃₈O₂

Exact Mass

Calculate m/z

310.28718

Sum Composition

FA 20:1

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Pseudospongosorites suberitoides (#396895)

Demospongiae (#6042)

Novel cyclopropane fatty acids from the phospholipids of the Caribbean sponge Pseudospongosorites suberitoides.,
Lipids, 2007

Pubmed ID: 17520308

DOI: 10.1007/s11745-007-3047-3

String Representations

InChiKey (Click to copy)

MLUVGOHIKYMWQZ-OALUTQOASA-N

InChi (Click to copy)

InChI=1S/C20H38O2/c1-17(2)12-10-8-6-4-3-5-7-9-11-13-18-16-19(18)14-15-20(21)22/h17-19H,3-16H2,1-2H3,(H,21,22)/t18-,19-/m0/s1

SMILES (Click to copy)

C(CC[C@@]1([H])C[C@]1([H])CCCCCCCCCCCC(C)C)(=O)O

Other Databases

PubChem CID

49871720

Calculated Physicochemical Properties

Heavy Atoms 22

Rings 1

Aromatic Rings 0

Rotatable Bonds 15

Van der Waals Molecular Volume 357.14

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.43

Molar Refractivity 94.09

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Created at

14th Dec 2020

Updated at