Structure Database (LMSD)

Common Name
1-Acetoxy-2-hydroxy-5,12,15-heneicosatrien-4-one
Systematic Name
(2R,5E,12Z,15Z)-2-hydroxy-4-oxohenicosa-5,12,15-trien-1-yl acetate
Synonyms
LM ID
LMFA05000596
Formula
C23H38O4
Exact Mass
Calculate m/z
378.27701
Sum Composition
FOH 23:5;O3
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
YLWJMUPPJKELEC-RSWURYEXSA-N
InChi (Click to copy)
InChI=1S/C23H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h7-8,10-11,17-18,23,26H,3-6,9,12-16,19-20H2,1-2H3/b8-7-,11-10-,18-17+/t23-/m1/s1
SMILES (Click to copy)
CCCCC/C=C\C/C=C\CCCCC/C=C/C(=O)C[C@@H](O)COC(=O)C

Other Databases

HMDB ID
HMDB0035273
CHEBI ID
175869
PubChem CID
10643393

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 428.42
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.03
Molar Refractivity 112.53

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Created at
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Updated at
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