Structure Database (LMSD)

Br O O
Common Name
Methyl 18-bromo-5,6-trans-endomethylene-7,11,15-trimethyl-8E,10Z-octadecadien-17-ynoate
Systematic Name
Methyl 18-bromo-5,6-trans-endomethylene-7,11,15-trimethyl-8E,10Z-octadecadien-17-ynoate
Synonyms
LM ID
LMFA01090092
Formula
C23H35O2Br
Exact Mass
Calculate m/z
422.182041
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]
Halogenated fatty acids [FA0109]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]
Fatty esters [FA07]
Short fatty esters [FA0710]

String Representations

InChiKey (Click to copy)
QKSQHUJBUPFKLU-FVVIKQHTSA-N
InChi (Click to copy)
InChI=1S/C23H35BrO2/c1-18(9-5-10-19(2)12-8-16-24)11-6-13-20(3)22-17-21(22)14-7-15-23(25)26-4/h6,11,13,19-22H,5,7,9-10,12,14-15,17H2,1-4H3/b13-6+,18-11-/t19?,20?,21-,22+/m0/s1
SMILES (Click to copy)
C(CCC[C@H]1C[C@@H]1C(C)/C=C/C=C(/C)\CCCC(C)CC#CBr)(=O)OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Peltigera canina (#161979)
Lecanoromycetes (#147547)
Natural halogenated fatty acids: their analogues and derivatives.,
Prog Lipid Res, 2002
Pubmed ID: 11958814

Other Databases

CHEBI ID
186324
PubChem CID
15518457

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 417.76
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 6.66
Molar Refractivity 113.86

Admin

Created at
-
Updated at
6th Jun 2022