Structure Database (LMSD)

O O
Common Name
Geranyl tiglate
Systematic Name
(2E)-3,7-dimethylocta-2,6-dien-1-yl (2E)-2-methylbut-2-enoate
Synonyms
LM ID
LMFA07010898
Formula
C15H24O2
Exact Mass
Calculate m/z
236.17763
Sum Composition
WE 15:3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
OGHBUHJLMHQMHS-KRDNBFTESA-N
InChi (Click to copy)
InChI=1S/C15H24O2/c1-6-14(5)15(16)17-11-10-13(4)9-7-8-12(2)3/h6,8,10H,7,9,11H2,1-5H3/b13-10+,14-6+
SMILES (Click to copy)
O=C(/C(/C)=C/C)OC/C=C(\C)/CC/C=C(/C)\C

References

Other Databases

HMDB ID
HMDB0032292
CHEBI ID
545749
PubChem CID
5367785

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 275.08
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.47
Molar Refractivity 73.30

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Created at
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Updated at
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