Structure Database (LMSD)

Common Name
1-Hydroxy-2,12,15-heneicosatrien-4-one
Systematic Name
(2E,12E,15E)-1-hydroxyhenicosa-2,12,15-trien-4-one
Synonyms
LM ID
LMFA05000600
Formula
C21H36O2
Exact Mass
Calculate m/z
320.271531
Sum Composition
FOH 21:4;O
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]

String Representations

InChiKey (Click to copy)
HYSAQRFMZWHDTN-ZLMPDQHQSA-N
InChi (Click to copy)
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-17-20-22/h6-7,9-10,17,19,22H,2-5,8,11-16,18,20H2,1H3/b7-6+,10-9+,19-17+
SMILES (Click to copy)
CCCCC/C=C/C/C=C/CCCCCCCC(=O)/C=C/CO

Other Databases

HMDB ID
HMDB0036741
PubChem CID
21964639

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 378.88
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.20
Molar Refractivity 101.08

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Created at
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Updated at
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