Structure Database (LMSD)

Common Name
Dichotellate B
Systematic Name
Methyl 12R-(3-methylbutanoyloxy)-5Z,8Z,10E,14Z-eicosatetraenoate
Synonyms
LM ID
LMFA03000013
Formula
C26H42O4
Exact Mass
Calculate m/z
418.30831
Sum Composition
FA 26:5;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Other Eicosanoids [FA0300]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Dichotella gemmacea (#767270)
Anthozoa (#6101)
Two new eicosanoids with a unique isovalerianic acid ester moiety from the South China Sea gorgonian Dichotella gemmacea.,
Lipids, 2011
Pubmed ID: 21080235

String Representations

InChiKey (Click to copy)
OKHPUUNJBPCHEJ-WFYRLPSZSA-N
InChi (Click to copy)
InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11-,16-13-,20-17+/t24-/m1/s1
SMILES (Click to copy)
C(/C/C=C\CCCC(=O)OC)=C/C=C/[C@H](OC(=O)CC(C)C)C/C=C\CCCCC

Other Databases

CHEBI ID
165298
PubChem CID
52921875

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 477.68
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 7.16
Molar Refractivity 125.65

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Created at
-
Updated at
10th Feb 2021