Structure Database (LMSD)

Common Name
16-hydroxy-18-bromo-8E,17E19Z-tricosatrien-4,6-diynoic acid
Systematic Name
16-hydroxy-18-bromo-8E,17E19Z-tricosatrien-4,6-diynoic acid
Synonyms
LM ID
LMFA01090110
Formula
C23H31O3Br
Exact Mass
Calculate m/z
434.145656
Status
Curated
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]
Unsaturated fatty acids [FA0103]
Hydroxy fatty acids [FA0105]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phakellia carduus (#1161168)
Demospongiae (#6042)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

String Representations

InChiKey (Click to copy)
OPRGCPSNLIJMIG-YCUHIKMESA-N
InChi (Click to copy)
InChI=1S/C23H31BrO3/c1-2-3-14-17-21(24)20-22(25)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23(26)27/h4-5,14,17,20,22,25H,2-3,6,8,10,12,15-16,18-19H2,1H3,(H,26,27)/b5-4+,17-14-,21-20+
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCCC(O)/C=C(/Br)\C=C/CCC)(=O)O

Other Databases

PubChem CID
56935831

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 430.99
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.04
Molar Refractivity 116.84

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Created at
-
Updated at
27th Apr 2021