Structure Database (LMSD)

Systematic Name
3,5-Dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12113229
Formula
C22H22O8
Exact Mass
Calculate m/z
414.13147
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)
PCGBPGFXCMADGM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H22O8/c1-11(2)7-8-29-16-10-14(24)17-18(25)19(26)20(30-22(17)21(16)28-4)12-5-6-13(23)15(9-12)27-3/h5-7,9-10,23-24,26H,8H2,1-4H3
SMILES (Click to copy)
C12=C(O)C=C(OC/C=C(/C)\C)C(OC)=C1OC(C1=CC=C(O)C(OC)=C1)=C(O)C2=O

Other Databases

CHEBI ID
179274
METABOLOMICS ID
FL5FFCNI0008
PubChem CID
15491285

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 365.94
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 5.12
Molar Refractivity 111.54

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Updated at
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