Structure Database (LMSD)

Common Name
3-Demethyldigicitrin
Systematic Name
3,5,3'-Trihydroxy-6,7,8,4',5'-pentamethoxyflavone
Synonyms
LM ID
LMPK12113364
Formula
C20H20O10
Exact Mass
Calculate m/z
420.10565
Status
Curated
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)
SBECGZQEVBSJHM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H20O10/c1-25-10-7-8(6-9(21)16(10)26-2)15-14(24)12(22)11-13(23)18(27-3)20(29-5)19(28-4)17(11)30-15/h6-7,21,23-24H,1-5H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(O)C(OC)=C(OC)C=3)=C(O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FGGNS0008
PubChem CID
44260075

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 351.56
Topological Polar Surface Area 137.05
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 10
logP 3.52
Molar Refractivity 105.78

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Updated at
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