Structure Database (LMSD)

Common Name
Ceriporic acid C
Systematic Name
1,10Z-heptadecadiene-2,3R-dicarboxylic acid
Synonyms
  • (R,Z)-2-(hexadec-7-enyl)-3-itaconic acid
LM ID
LMFA01170127
Formula
C21H36O4
Exact Mass
Calculate m/z
352.26136
Sum Composition
FA 21:3;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Dicarboxylic acids [FA0117]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Gelatoporia subvermispora (#42742)
Agaricomycetes (#155619)
Absolute configuration of ceriporic acids, the iron redox-silencing metabolites produced by a selective lignin-degrading fungus, Ceriporiopsis subvermispora.,
Chem Phys Lipids, 2009
Pubmed ID: 19477313

String Representations

InChiKey (Click to copy)
BQGIGMHUCMNPDK-OEIFXAAASA-N
InChi (Click to copy)
InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/b11-10-/t19-/m1/s1
SMILES (Click to copy)
C(C(=C)[C@H](C(O)=O)CCCCCC/C=C\CCCCCCCC)(=O)O

Other Databases

PubChem CID
52921869

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 17
Van der Waals Molecular Volume 396.46
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 5.98
Molar Refractivity 102.74

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Updated at
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