Structure Database (LMSD)

Common Name
Octadecanedioic acid
Systematic Name
Octadecanedioic acid
Synonyms
LM ID
LMFA01170029
Formula
C18H34O4
Exact Mass
Calculate m/z
314.24571
Sum Composition
FA 18:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
BNJOQKFENDDGSC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H34O4/c19-17(20)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(21)22/h1-16H2,(H,19,20)(H,21,22)
SMILES (Click to copy)
C(CCCCCCCCCCCCCCCCC(=O)O)(=O)O

Other Databases

LIPIDAT ID
5651
HMDB ID
HMDB0000782
CHEBI ID
133086
PubChem CID
70095

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 349.84
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.40
Molar Refractivity 89.14

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Created at
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Updated at
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