Structure Database (LMSD)

Common Name
Nobiletin
Systematic Name
Synonyms
LM ID
LMPK12111468
Formula
C21H22O8
Exact Mass
Calculate m/z
402.13147
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
MRIAQLRQZPPODS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC(OC)=C(OC)C=3)=CC(=O)C=2C(OC)=C1OC

Other Databases

Wikipedia
Nobiletin
KEGG ID
C10112
HMDB ID
HMDB0029540
CHEBI ID
7602
METABOLOMICS ID
FL3FGCNS0001
PubChem CID
72344
Cayman ID
15421
GuidePharm ID
12446

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 351.28
Topological Polar Surface Area 85.59
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 4.41
Molar Refractivity 107.34

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Updated at
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