Structure Database (LMSD)

Common Name
9-chloro-10-hydroxy-hexadecanoic acid
Systematic Name
9-chloro-10-hydroxy-hexadecanoic acid
Synonyms
  • 9-Chloro-10-hydroxyhexadecanoic acid
LM ID
LMFA01090044
Formula
C16H31ClO3
Exact Mass
Calculate m/z
306.196173
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Halogenated fatty acids [FA0109]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Aurelia aurita (#6145)
Scyphozoa (#6142)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
YTOQELMVXKVDDX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H31ClO3/c1-2-3-4-9-12-15(18)14(17)11-8-6-5-7-10-13-16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20)
SMILES (Click to copy)
OC(=O)CCCCCCCC(Cl)C(O)CCCCCC

Other Databases

KEGG ID
C13949
CHEBI ID
34508
PubChem CID
656826

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 324.30
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 5.31
Molar Refractivity 85.39

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Updated at
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