Structure Database (LMSD)

Common Name
3-Methylherbacetin
Systematic Name
5,7,8,4'-Tetrahydroxy-3-methoxyflavone
Synonyms
LM ID
LMPK12113152
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)
GEZRDCGMQPFDMN-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O7/c1-22-16-13(21)11-9(18)6-10(19)12(20)15(11)23-14(16)7-2-4-8(17)5-3-7/h2-6,17-20H,1H3
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC(O)=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFANS0004
PubChem CID
5319442

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

Admin

Created at
-
Updated at
-