Structure Database (LMSD)

Systematic Name
5,6,7,3',4'-Pentahydroxy-8-methoxyflavone 7-apioside
Synonyms
LM ID
LMPK12111456
Formula
C21H20O12
Exact Mass
Calculate m/z
464.09548
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)
IXFAKKDXPKSFDT-PCCBWWKXSA-N
InChi (Click to copy)
InChI=1S/C21H20O12/c1-30-18-16-13(11(25)5-12(32-16)8-2-3-9(23)10(24)4-8)14(26)15(27)17(18)33-20-19(28)21(29,6-22)7-31-20/h2-5,19-20,22-24,26-29H,6-7H2,1H3/t19-,20-,21+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@](CO)(O)CO2)=C(OC)C2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FGCGS0001
PubChem CID
44258638

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 374.08
Topological Polar Surface Area 201.58
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 12
logP 2.44
Molar Refractivity 112.17

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Updated at
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