Structure Database (LMSD)

Common Name
Avocadene
Systematic Name
heptadec-16-ene-1,2R,4R-triol
Synonyms
LM ID
LMFA05000639
Formula
C17H34O3
Exact Mass
Calculate m/z
286.250795
Sum Composition
FOH 17:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Persea americana (#3435)
Magnoliopsida (#3398)
Synthesis of All Four Stereoisomers of Antibacterial Component of Avocado,
Biosci Biotech Biochem, 1982

String Representations

InChiKey (Click to copy)
DFEHQWFIOMAGBM-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C17H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h2,16-20H,1,3-15H2/t16-,17-/m1/s1
SMILES (Click to copy)
C([C@H](O)C[C@H](O)CCCCCCCCCCCC=C)O

Other Databases

HMDB ID
HMDB0031042
PubChem CID
21635755

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 326.39
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 4.43
Molar Refractivity 86.21

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Created at
-
Updated at
3rd May 2022