Structure Database (LMSD)

Systematic Name
3'-Hydroxy-5,7,4'-trimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100051
Formula
C18H16O6
Exact Mass
Calculate m/z
328.09469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KOAAZLIOOBKJEK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O6/c1-21-11-7-15(23-3)18-12(9-17(20)24-16(18)8-11)10-4-5-14(22-2)13(19)6-10/h4-9,19H,1-3H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=C(O)C(OC)=CC=3)=CC(=O)OC=2C=1

Other Databases

CHEBI ID
193339
METABOLOMICS ID
FLNADENS0001
PubChem CID
10336603

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 281.80
Topological Polar Surface Area 78.13
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 4.09
Molar Refractivity 89.35

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Updated at
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