Structure Database (LMSD)

Common Name
Avocadyne
Systematic Name
heptadec-16-yne-1,2,4-triol
Synonyms
LM ID
LMFA05000643
Formula
C17H32O3
Exact Mass
Calculate m/z
284.235145
Sum Composition
FOH 17:2;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
The absolute configuration effect on the activity of the avocado rooting promoter,
Phytochemistry, 1990

String Representations

InChiKey (Click to copy)
OHLQBKZXSJYBMK-IAGOWNOFSA-N
InChi (Click to copy)
InChI=1S/C17H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)14-17(20)15-18/h1,16-20H,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
HMDB0035473
CHEBI ID
168507
PubChem CID
14630627

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 323.75
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 3.87
Molar Refractivity 84.85

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Created at
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Updated at
8th Feb 2024