Structure Database (LMSD)

Common Name
2-Dehydro-3-deoxylaetiporic acid A
Systematic Name
24-methyl-25-oxohexacosa-2E,5E,7E,9Z,11E,13Z,15E,17E,19Z,21E,23E-undecaenoic acid
Synonyms
LM ID
LMFA01060241
Formula
C27H30O3
Exact Mass
Calculate m/z
402.219495
Sum Composition
FA 27:12;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Oxo fatty acids [FA0106]
Branched fatty acids [FA0102]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laetiporus sulphureus (#5630)
Agaricomycetes (#155619)
Laetiporic acids, a family of non-carotenoid polyene pigments from fruit-bodies and liquid cultures of Laetiporus sulphureus (Polyporales, Fungi).,
Phytochemistry, 2005
Pubmed ID: 15797608

String Representations

InChiKey (Click to copy)
ZUWHINCAQDXMJU-CENJIFQDSA-N
InChi (Click to copy)
InChI=1S/C27H30O3/c1-25(26(2)28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27(29)30/h3-19,21-24H,20H2,1-2H3,(H,29,30)/b5-3-,6-4+,9-7+,10-8-,13-11+,14-12+,17-15-,18-16+,21-19+,24-22+,25-23+
SMILES (Click to copy)
C(/C=C/C/C=C/C=C/C=C\C=C\C=C/C=C/C=C/C=C\C=C\C=C(/C)\C(=O)C)(=O)O

Other Databases

PubChem CID
11304202

Calculated Physicochemical Properties

Heavy Atoms 30
Rings
Aromatic Rings
Rotatable Bonds 13
Van der Waals Molecular Volume 467.71
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.56
Molar Refractivity 128.09

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Created at
31st Oct 2021
Updated at
31st Oct 2021