Structure Database (LMSD)

Systematic Name
8-Cinnamoyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin
Synonyms
LM ID
LMPK12120227
Formula
C24H18O5
Exact Mass
Calculate m/z
386.115425
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XNMQCWKDPWDEMC-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C24H18O5/c25-18(12-11-15-7-3-1-4-8-15)23-20(27)14-19(26)22-17(13-21(28)29-24(22)23)16-9-5-2-6-10-16/h1-12,14,17,26-27H,13H2/b12-11+
SMILES (Click to copy)
C1=CC=CC=C1/C=C/C(=O)C1C(O)=CC(O)=C2C(C3C=CC=CC=3)CC(=O)OC=12

Other Databases

CHEBI ID
185494
METABOLOMICS ID
FL1CA9NN0001
PubChem CID
42607594

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 353.89
Topological Polar Surface Area 85.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 4.43
Molar Refractivity 108.12

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Updated at
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