Structure Database (LMSD)

Systematic Name
8-Hydroxy-5,7,3',4'-tetramethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100055
Formula
C19H18O7
Exact Mass
Calculate m/z
358.105255
Status
Curated
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)
NESSWJRYPSQBRF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H18O7/c1-22-12-6-5-10(7-13(12)23-2)11-8-16(20)26-19-17(11)14(24-3)9-15(25-4)18(19)21/h5-9,21H,1-4H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=C(OC)C(OC)=CC=3)=CC(=O)OC=2C=1O

Other Databases

CHEBI ID
185738
METABOLOMICS ID
FLNAFCNS0003
PubChem CID
44257553

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 307.89
Topological Polar Surface Area 87.36
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 4.10
Molar Refractivity 95.90

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Updated at
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