Structure Database (LMSD)

Common Name
Isopersin
Systematic Name
(12Z,15Z)-1-hydroxy-4-oxohenicosa-12,15-dien-2-yl acetate
Synonyms
LM ID
LMFA05000670
Formula
C23H40O4
Exact Mass
Calculate m/z
380.29266
Sum Composition
FOH 23:4;O3
Status
Active
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)
ZAIRPZJGPNIHRZ-NQLNTKRDSA-N
InChi (Click to copy)
InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)19-23(20-24)27-21(2)25/h7-8,10-11,23-24H,3-6,9,12-20H2,1-2H3/b8-7-,11-10-
SMILES (Click to copy)
CCCCC/C=C\C/C=C\CCCCCCCC(=O)CC(OC(C)=O)CO

Other Databases

HMDB ID
HMDB0032735
PubChem CID
44584048

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 431.06
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 6.25
Molar Refractivity 112.62

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Created at
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Updated at
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