Structure Database (LMSD)

O OH
Common Name
26:2(5Z,9Z)(13Me,17Me,21Me,25Me)
Systematic Name
13,17,21,25-tetramethyl-5Z,9Z-hexacosadienoic acid
Synonyms
LM ID
LMPR0104010032
Formula
C30H56O2
Exact Mass
Calculate m/z
448.42803
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]

String Representations

InChiKey (Click to copy)
XXKPOMLIOKNRQN-WGEIWTTOSA-N
InChi (Click to copy)
InChI=1S/C30H56O2/c1-26(2)18-15-20-28(4)22-17-24-29(5)23-16-21-27(3)19-13-11-9-7-6-8-10-12-14-25-30(31)32/h8-11,26-29H,6-7,12-25H2,1-5H3,(H,31,32)/b10-8-,11-9-
SMILES (Click to copy)
C(CCC/C=C\CC/C=C\CCC(C)CCCC(C)CCCC(C)CCCC(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

PubChem CID
52929824

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 0
Aromatic Rings 0
Rotatable Bonds 22
Van der Waals Molecular Volume 537.22
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 9.99
Molar Refractivity 142.12

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Updated at
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