Structure Database (LMSD)

Common Name
Herbacetin 4'-methyl ether
Systematic Name
3,5,7,8-Tetrahydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
Synonyms
LM ID
LMPK12113154
Formula
C16H12O7
Exact Mass
Calculate m/z
316.058305
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)
JENUDBBUZMVAMW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-8-4-2-7(3-5-8)15-14(21)13(20)11-9(17)6-10(18)12(19)16(11)23-15/h2-6,17-19,21H,1H3
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC(OC)=CC=3)=C(O)C(=O)C=2C(O)=C1

Other Databases

HMDB ID
HMDB0132127
CHEBI ID
190120
METABOLOMICS ID
FL5FFANS0006
PubChem CID
44259966

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 255.99
Topological Polar Surface Area 120.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.19
Molar Refractivity 81.24

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Updated at
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