Structure Database (LMSD)

Common Name
Ethyl 16-hydroxy-18-bromo-8E,17E19Z-tricosatrien-4,6-diynoate
Systematic Name
Ethyl 16-hydroxy-18-bromo-8E,17E19Z-tricosatrien-4,6-diynoate
Synonyms
LM ID
LMFA01090109
Formula
C25H35O3Br
Exact Mass
Calculate m/z
462.176956
Status
Active

Classification

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)
PREFNHDXWDEDCP-KBAUWEJJSA-N
InChi (Click to copy)
InChI=1S/C25H35BrO3/c1-3-5-16-19-23(26)22-24(27)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(28)29-4-2/h6-7,16,19,22,24,27H,3-5,8,10,12,14,17-18,20-21H2,1-2H3/b7-6+,19-16-,23-22+
SMILES (Click to copy)
C(CCC#CC#C/C=C/CCCCCCC(O)/C=C(/Br)\C=C/CCC)(=O)OCC

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 0
Aromatic Rings 0
Rotatable Bonds 15
Van der Waals Molecular Volume 465.59
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.80
Molar Refractivity 126.33

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Created at
-
Updated at
6th Jun 2022