Structure Database (LMSD)

Common Name
Dichotellate B
Systematic Name
Methyl 12R-(3-methylbutanoyloxy)-5Z,8Z,10E,14Z-eicosatetraenoate
Synonyms
LM ID
LMFA03000013
Status
Active
Exact Mass
Calculate m/z
418.30831
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

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

Other Databases

CHEBI ID
PubChem CID

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
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Updated at
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