Structure Database (LMSD)

O OH
Common Name
22:3(5Z,9Z,19Z)(13Me,17Me,21Me)
Systematic Name
13,17,21-trimethyl-5Z,9Z,19Z-docosatrienoic acid
Synonyms
LM ID
LMPR0103010021
Formula
C25H44O2
Exact Mass
Calculate m/z
376.33413
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]

String Representations

InChiKey (Click to copy)
LHDXYOPBJYRNES-TZPWFZHASA-N
InChi (Click to copy)
InChI=1S/C25H44O2/c1-22(2)16-14-18-24(4)20-15-19-23(3)17-12-10-8-6-5-7-9-11-13-21-25(26)27/h7-10,14,16,22-24H,5-6,11-13,15,17-21H2,1-4H3,(H,26,27)/b9-7-,10-8-,16-14-
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\CCC(C)CCCC(C)C/C=C\C(C)C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Baikalospongia intermedia (#302453)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

Other Databases

CHEBI ID
187950
PubChem CID
52929815

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 448.08
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 7.96
Molar Refractivity 119.01

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Created at
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Updated at
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