Structure Database (LMSD)

Common Name
14-HpODE
Systematic Name
14-hydroperoxy-9,12-octadecadienoic acid
Synonyms
LM ID
LMFA02000104
Formula
Exact Mass
Calculate m/z
312.23006
Sum Composition
Status
Curated

Classification

String Representations

InChiKey (Click to copy)
UNIRNFOYQCHZDZ-QWPOMPHKSA-N
InChi (Click to copy)
InChI=1S/C18H32O4/c1-2-3-14-17(22-21)15-12-10-8-6-4-5-7-9-11-13-16-18(19)20/h6,8,12,15,17,21H,2-5,7,9-11,13-14,16H2,1H3,(H,19,20)/b8-6+,15-12+
SMILES (Click to copy)
C(/C/C=C/C(OO)CCCC)=C\CCCCCCCC(=O)O

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 347.20
Topological Polar Surface Area 66.76
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.81
Molar Refractivity 90.25

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Created at
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Updated at
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