Structure database (LMSD)

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LM IDLMFA07010005
Common Name8E-octadecenyl heptadecanoate
Systematic Name8E-octadecenyl heptadecanoate
SynonymsWE(18:1(8E)/17:0)
Exact Mass
534.5376 (neutral)    Calculate m/z:
FormulaC36H70O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID42607327
InChIKeyCWCJUHWQOPRDLE-QZQOTICOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-36(37)
34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h20-21H,3-19,22-35H2,1-2H3/b21-20+
SMILESC(C)CCCCCCCCCCCCCCC(OCCCCCCC/C=C/CCCCCCCCCC)=O
StatusActive
CommentsSubmitted by Henry Boumann, Netherlands
ReferencesNetherlands Institute for Sea Research (NIOZ) MBT database
Calculated physicochemical properties (?):
 Heavy Atoms38Rings0Aromatic Rings0Rotatable Bonds33
 van der Waals
Molecular Volume
643.66Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP13.11Molar
Refractivity
170.45