Structure Database (LMSD)

Common Name
Herbacetin
Systematic Name
Synonyms
LM ID
LMPK12113149
Formula
C15H10O7
Exact Mass
Calculate m/z
302.042655
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)
ZDOTZEDNGNPOEW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H10O7/c16-7-3-1-6(2-4-7)14-13(21)12(20)10-8(17)5-9(18)11(19)15(10)22-14/h1-5,16-19,21H
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

Wikipedia
Herbacetin
KEGG ID
C02806
CHEBI ID
27673
METABOLOMICS ID
FL5FFANS0001
PubChem CID
5280544
Cayman ID
19285

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 238.69
Topological Polar Surface Area 131.36
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.89
Molar Refractivity 76.35

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