Structure Database (LMSD)

Common Name
Herbacetin 7,4'-dimethyl ether 8-butyrate
Systematic Name
Synonyms
LM ID
LMPK12113170
Formula
C21H20O8
Exact Mass
Calculate m/z
400.11582
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)
ZRKHWLRSNPTLPH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O8/c1-4-5-15(23)28-20-14(27-3)10-13(22)16-17(24)18(25)19(29-21(16)20)11-6-8-12(26-2)9-7-11/h6-10,22,25H,4-5H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(OC(=O)CCC)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFANS0022
PubChem CID
5384810

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 348.64
Topological Polar Surface Area 115.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 4.49
Molar Refractivity 105.00

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Updated at
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