Structure Database (LMSD)

Common Name
Citrusinol
Systematic Name
Synonyms
LM ID
LMPK12111994
Formula
C20H16O6
Exact Mass
Calculate m/z
352.09469
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OKQQXHUICMLKQI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H16O6/c1-20(2)8-7-12-14(26-20)9-13(22)15-16(23)17(24)18(25-19(12)15)10-3-5-11(21)6-4-10/h3-9,21-22,24H,1-2H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=1C(O)=C2

Other Databases

HMDB ID
HMDB0037424
CHEBI ID
175501
METABOLOMICS ID
FL5FAANP0002
PubChem CID
44259051

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 301.40
Topological Polar Surface Area 102.20
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.95
Molar Refractivity 97.28

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Updated at
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