Structure Database (LMSD)

Common Name
12-Hydroxyhexacosanoic acid
Systematic Name
12-Hydroxyhexacosanoic acid
Synonyms
LM ID
LMFA01050356
Formula
C26H52O3
Exact Mass
Calculate m/z
412.391645
Sum Composition
FA 26:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
JTFQZKDWOBAOME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H52O3/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-25(27)23-20-17-14-11-12-15-18-21-24-26(28)29/h25,27H,2-24H2,1H3,(H,28,29)
SMILES (Click to copy)
OC(=O)CCCCCCCCCCC(O)CCCCCCCCCCCCCC

References

Reference
Netherlands Institute for Sea Research (NIOZ) MBT database
Comments
Submitted by Henry Boumann, Netherlands

Other Databases

PubChem CID
42607287

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 24
Van der Waals Molecular Volume 482.09
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 8.71
Molar Refractivity 126.02

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Created at
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Updated at
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