Structure Database (LMSD)

O O O HO OH OH O O
Common Name
Aliarin 4'-methyl ether
Systematic Name
Synonyms
LM ID
LMPK12112856
Formula
C23H26O8
Exact Mass
Calculate m/z
430.16277
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
DKLGTRLGRWKLHB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H26O8/c1-23(2,27)9-8-12-10-13(6-7-15(12)28-3)20-22(30-5)19(26)17-16(31-20)11-14(24)21(29-4)18(17)25/h6-7,10-11,24-25,27H,8-9H2,1-5H3
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(OC)=C(CCC(O)(C)C)C=3)=C(OC)C(=O)C=2C(O)=C1OC

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL5FEANI0005
PubChem CID
44259768

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 385.88
Topological Polar Surface Area 118.59
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 4.79
Molar Refractivity 116.14

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Updated at
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