Structure Database (LMSD)

Systematic Name
3,7-Dihydroxy-2-[3-(4-hydroxy-3-methylbutyl)-4-methoxyphenyl]-5,6-dimethoxy-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12112858
Formula
C23H26O8
Exact Mass
Calculate m/z
430.16277
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)
WLKFOJZKYWLYJJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H26O8/c1-12(11-24)5-6-13-9-14(7-8-16(13)28-2)21-20(27)19(26)18-17(31-21)10-15(25)22(29-3)23(18)30-4/h7-10,12,24-25,27H,5-6,11H2,1-4H3
SMILES (Click to copy)
C12=C(OC)C(OC)=C(O)C=C1OC(C1=CC(CCC(CO)C)=C(OC)C=C1)=C(O)C2=O

Other Databases

METABOLOMICS ID
FL5FEANI0007
PubChem CID
15511334

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 385.88
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 4.64
Molar Refractivity 116.07

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Updated at
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