Structure Database (LMSD)

Common Name
Dichotellate A
Systematic Name
Methyl 12R-(3-methylbutanoyloxy)-5Z,8E,10E,14Z-eicosatetraenoate
Synonyms
LM ID
LMFA03000012
Status
Active
Exact Mass
Calculate m/z
418.30831
Formula
Abbrev


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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-CFDCDSIPSA-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/CCCC(=O)OC)/C/C=C/C=C/[C@H](OC(=O)CC(C)C)C/C=C\CCCCC

References

Reference
Two New Eicosanoids with a Unique Isovalerianic Acid Ester
Moiety from the South China Sea Gorgonian Dichotella gemmacea
Chang-Yun Wang,Jie Zhao, Hai-Yan Liu,
Chang-Lun Shao, Qing-Ai Liu, Yang Liu,
Yu-Cheng Gu
Lipids (2011) 46:81-85

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

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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Updated at
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