Structure Database (LMSD)

Common Name
6-Cl-iso 22:1 delta4
Systematic Name
6-chloro-20-methyl-4-heneicosenoic acid
Synonyms
LM ID
LMFA01090168
Formula
C22H41O2Cl
Exact Mass
Calculate m/z
372.279508
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Penares (#2630499)
Demospongiae (#6042)
9-Chloro-5,9-dienoic and Other Fatty Acids from Marine Sponge Penares sp.,
Russ J Bioorg Chem, 2024

String Representations

InChiKey (Click to copy)
FFZCOHMEGKRJMY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H41ClO2/c1-20(2)16-12-10-8-6-4-3-5-7-9-11-13-17-21(23)18-14-15-19-22(24)25/h14,18,20-21H,3-13,15-17,19H2,1-2H3,(H,24,25)
SMILES (Click to copy)
C(CCC=CC(Cl)CCCCCCCCCCCCCC(C)C)(=O)O

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 18
Van der Waals Molecular Volume 416.67
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.03
Molar Refractivity 111.02

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Created at
26th Apr 2024
Updated at
26th Apr 2024