Structure Database (LMSD)

Systematic Name
22-methyl-5Z,9Z-tetracosadienoic acid
Synonyms
LM ID
LMFA01031275
Formula
Exact Mass
Calculate m/z
378.34978
Sum Composition
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
unclassified Geodia (#2684919)
Demospongiae (#6042)
A new cytotoxic fatty acid (5Z,9Z)-22-methyl-5,9-tetracosadienoic acid and the sterols from the far eastern sponge Geodinella robusta.,
Lipids, 2002
Pubmed ID: 11878316

String Representations

InChiKey (Click to copy)
BBFWKGYBBZILKC-UNNWTIKVSA-N
InChi (Click to copy)
InChI=1S/C25H46O2/c1-3-24(2)22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25(26)27/h7,9,15,17,24H,3-6,8,10-14,16,18-23H2,1-2H3,(H,26,27)/b9-7-,17-15-
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\CCCCCCCCCCCC(C)CC)(=O)O

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 450.72
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 8.47
Molar Refractivity 119.24

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Created at
19th May 2022
Updated at
19th May 2022