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Structure Database (LMSD)

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Systematic Name

18-methyl-trans-4,5-methylenenonadecanoic acid

Synonyms

LM ID

LMFA01140100

Formula

C₂₁H₄₀O₂

Exact Mass

Calculate m/z

324.30283

Sum Composition

FA 21:1

Status

Active

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)

GKMXVYVRGTXGGN-PMACEKPBSA-N

InChi (Click to copy)

InChI=1S/C21H40O2/c1-18(2)13-11-9-7-5-3-4-6-8-10-12-14-19-17-20(19)15-16-21(22)23/h18-20H,3-17H2,1-2H3,(H,22,23)/t19-,20-/m0/s1

SMILES (Click to copy)

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

Other Databases

PubChem CID

163108990

Calculated Physicochemical Properties

Heavy Atoms 23

Rings 1

Aromatic Rings 0

Rotatable Bonds 16

Van der Waals Molecular Volume 374.44

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.82

Molar Refractivity 98.71

Admin

Created at

14th Dec 2020

Updated at