Structure Database (LMSD)

Common Name
Herbacetin 8-butyrate
Systematic Name
Synonyms
LM ID
LMPK12113166
Formula
C19H16O8
Exact Mass
Calculate m/z
372.08452
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)
TZSJAFZOKOZXHG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H16O8/c1-2-3-13(23)26-18-12(22)8-11(21)14-15(24)16(25)17(27-19(14)18)9-4-6-10(20)7-5-9/h4-8,20-22,25H,2-3H2,1H3
SMILES (Click to copy)
C1(O)=C(OC(=O)CCC)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFANS0018
PubChem CID
44259968

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 137.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 3.89
Molar Refractivity 95.23

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Updated at
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