Structure Database (LMSD)

Common Name
Herbacetin 8-acetate
Systematic Name
Synonyms
LM ID
LMPK12113165
Formula
C17H12O8
Exact Mass
Calculate m/z
344.05322
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)
BRGVDAUNBGNDCG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H12O8/c1-7(18)24-16-11(21)6-10(20)12-13(22)14(23)15(25-17(12)16)8-2-4-9(19)5-3-8/h2-6,19-21,23H,1H3
SMILES (Click to copy)
C1(O)=C(OC(=O)C)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFANS0017
PubChem CID
44259967

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 279.44
Topological Polar Surface Area 137.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.11
Molar Refractivity 86.00

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Updated at
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