Structure Database (LMSD)

Systematic Name
8,3'-Dihydroxy-5,7,4'-trimethoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100053
Formula
C18H16O7
Exact Mass
Calculate m/z
344.089605
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)
BZCWUSCPRCGNBH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-11(12)19)10-7-15(20)25-18-16(10)13(23-2)8-14(24-3)17(18)21/h4-8,19,21H,1-3H3
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(C3C=C(O)C(OC)=CC=3)=CC(=O)OC=2C=1O

Other Databases

METABOLOMICS ID
FLNAFCNS0001
PubChem CID
14583718

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 290.59
Topological Polar Surface Area 98.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.80
Molar Refractivity 91.01

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Updated at
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