Structure Database (LMSD)

OH O O HO OH O
Systematic Name
8-p-Coumaroyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12120258
Formula
C24H18O6
Exact Mass
Calculate m/z
402.11034
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
FWYBHSPKZODKKZ-DHZHZOJOSA-N
InChi (Click to copy)
InChI=1S/C24H18O6/c25-16-9-6-14(7-10-16)8-11-18(26)23-20(28)13-19(27)22-17(12-21(29)30-24(22)23)15-4-2-1-3-5-15/h1-11,13,17,25,27-28H,12H2/b11-8+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=CC(O)=C2C(C3C=CC=CC=3)CC(=O)OC=12

References

Taxonomy Information

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

Other Databases

CHEBI ID
185387
METABOLOMICS ID
FL1CAANN0001
PubChem CID
42607609

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 362.68
Topological Polar Surface Area 106.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.14
Molar Refractivity 109.78

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Created at
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Updated at
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