Structure Database (LMSD)

Common Name
Herbacetin 7,4'-dimethyl ether 8-acetate
Systematic Name
Synonyms
LM ID
LMPK12113169
Formula
C19H16O8
Exact Mass
Calculate m/z
372.08452
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
JMOATYWEVOXWOP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O8/c1-9(20)26-18-13(25-3)8-12(21)14-15(22)16(23)17(27-19(14)18)10-4-6-11(24-2)7-5-10/h4-8,21,23H,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)C)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
188161
METABOLOMICS ID
FL5FFANS0021
PubChem CID
44259971

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 314.04
Topological Polar Surface Area 115.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 3.71
Molar Refractivity 95.77

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Updated at
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