Structure Database (LMSD)

Common Name
Herbacetin 7,8-dimethyl ether
Systematic Name
3,5,4'-Trihydroxy-7,8-dimethoxyflavone
Synonyms
LM ID
LMPK12113157
Formula
Exact Mass
Calculate m/z
330.073955
Status
Active

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
JQUOXVDGPYAXTH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-22-11-7-10(19)12-13(20)14(21)15(24-17(12)16(11)23-2)8-3-5-9(18)6-4-8/h3-7,18-19,21H,1-2H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=CC(O)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 273.29
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 3.49
Molar Refractivity 86.13

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Updated at
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