Structure Database (LMSD)

Systematic Name
12-(1′-hydroxy-3Z′-hexenyloxy)-9Z,11E-dodecadienoic acid
Synonyms
LM ID
LMFA10000018
Formula
C18H30O4
Exact Mass
Calculate m/z
310.214411
Sum Composition
FA 18:3;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty ethers [FA10]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Psidium guajava (#120290)
Magnoliopsida (#3398)
The "heterolytic hydroperoxide lyase" is an isomerase producing a short-lived fatty acid hemiacetal.,
Biochim Biophys Acta, 2004
Pubmed ID: 14984738

String Representations

InChiKey (Click to copy)
FLGGTBKWILAOME-ACBVCLJTSA-N
InChi (Click to copy)
InChI=1S/C18H30O4/c1-2-3-11-15-18(21)22-16-13-10-8-6-4-5-7-9-12-14-17(19)20/h3,8,10-11,13,16,18,21H,2,4-7,9,12,14-15H2,1H3,(H,19,20)/b10-8-,11-3-,16-13+
SMILES (Click to copy)
C(CCCCCCC/C=C\C=C\OC(O)C/C=C\CC)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 22
Rings
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 344.56
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.85
Molar Refractivity 89.89

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Created at
2nd Jan 2025
Updated at
2nd Jan 2025