Structure Database (LMSD)

Systematic Name
3,7-Dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-5,6-dimethoxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12112857
Formula
C22H24O8
Exact Mass
Calculate m/z
416.14712
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)
QKQBCMSTNUQLPW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-19(27)18(26)17-16(30-20)9-15(25)21(28-2)22(17)29-3/h6-9,11,23-25,27H,4-5,10H2,1-3H3
SMILES (Click to copy)
C12=C(OC)C(OC)=C(O)C=C1OC(C1=CC(CCC(CO)C)=C(O)C=C1)=C(O)C2=O

Other Databases

METABOLOMICS ID
FL5FEANI0006
PubChem CID
10573935

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 368.58
Topological Polar Surface Area 129.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.34
Molar Refractivity 111.19

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Updated at
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