Structure Database (LMSD)

Common Name
9-hydroxy-hexadecan-1,16-dioic acid
Systematic Name
9-hydroxy-hexadecan-1,16-dioic acid
Synonyms
LM ID
LMFA01170057
Formula
C16H30O5
Exact Mass
Calculate m/z
302.209325
Sum Composition
FA 16:1;O3
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]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
GZQVGXLMHGPBET-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H30O5/c17-14(11-7-4-5-9-13-16(20)21)10-6-2-1-3-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21)
SMILES (Click to copy)
C(CCCCCCCC(O)CCCCCCC(=O)O)(=O)O

Other Databases

HMDB ID
HMDB0037831
CHEBI ID
165390
PubChem CID
16061042

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 324.03
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.87
Molar Refractivity 81.81

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Created at
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Updated at
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