Structure database (LMSD)

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LM IDLMFA03000017
Common NameEthyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoate
Systematic NameEthyl-(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosa-(6,8,10,14)-tetraenoate
Synonyms(5S,12S)-diacetoxy-(6E,8E,10E,14Z)-eicosatetraenoic acid ethyl ester
Exact Mass
448.2825 (neutral)    Calculate m/z:
FormulaC26H40O6
CategoryFatty Acyls [FA]
Main ClassEicosanoids [FA03]
Sub ClassOther Eicosanoids [FA0300]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID134812177
InChIKeyCFOKTLVIDOPRCS-IJLSXUSBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C26H40O6/c1-5-7-8-9-10-13-17-24(31-22(3)27)18-14-11-12-15-19-25(32-23(4
)28)20-16-21-26(29)30-6-2/h10-15,18-19,24-25H,5-9,16-17,20-21H2,1-4H3/b12-11+,13
-10-,18-14+,19-15+/t24-,25+/m1/s1
SMILESC(CCC[C@@H](OC(C)=O)/C=C/C=C/C=C/[C@H](OC(C)=O)C/C=C\CCCCC)(=O)OCC
StatusActive
ReferencesEicosanoids from the tropical red alga Murrayella periclados. Matthew W. Bernart and William H. Gerwick. Phytochemistry, Volume 36, Issue 5, 1994. pp. 1233 1240.

https://www.sciencedirect.com/science/article/pii/S0031942200896430
Calculated physicochemical properties (?):
 Heavy Atoms32Rings0Aromatic Rings0Rotatable Bonds20
 van der Waals
Molecular Volume
492.62Topological Polar
Surface Area
78.90Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
6
 logP6.64Molar
Refractivity
128.43