Structure Database (LMSD)

Common Name
8-Hydroxygalangin 3-methyl ether 8-methylbutyrate
Systematic Name
Synonyms
LM ID
LMPK12113076
Formula
C21H20O7
Exact Mass
Calculate m/z
384.120905
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)
SENDIFWHFHNMGP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H20O7/c1-4-11(2)21(25)28-18-14(23)10-13(22)15-16(24)20(26-3)17(27-19(15)18)12-8-6-5-7-9-12/h5-11,22-23H,4H2,1-3H3
SMILES (Click to copy)
C1(O)=C(OC(=O)C(CC)C)C2OC(C3C=CC=CC=3)=C(OC)C(=O)C=2C(O)=C1

Other Databases

CHEBI ID
197216
METABOLOMICS ID
FL5FF9NI0001
PubChem CID
14583401

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 339.85
Topological Polar Surface Area 106.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.73
Molar Refractivity 103.00

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Updated at
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