Structure Database (LMSD)

Systematic Name
7,3'-Dihydroxy-4'-methoxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12100005
Formula
C16H12O5
Exact Mass
Calculate m/z
284.068475
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)
XJDROYOXULNAIQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-16(19)21-15-7-10(17)3-4-11(12)15/h2-8,17-18H,1H3
SMILES (Click to copy)
C1(O)C=CC2C(C3C=C(O)C(OC)=CC=3)=CC(=O)OC=2C=1

Other Databases

CHEBI ID
197136
METABOLOMICS ID
FLNA1CNS0001
PubChem CID
14283882

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 238.41
Topological Polar Surface Area 79.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.78
Molar Refractivity 77.91

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Updated at
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