Structure Database (LMSD)

Common Name
Herbacetin 3,7,4'-trimethyl ether
Systematic Name
Synonyms
LM ID
LMPK12113161
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
HCWCSSNXSRYCHO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-11(19)8-12(23-2)14(20)17(13)25-16/h4-8,19-20H,1-3H3
SMILES (Click to copy)
C1(OC)=C(O)C2OC(C3C=CC(OC)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFANS0013
PubChem CID
12898414

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

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Updated at
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