Structure Database (LMSD)

OH OH O O HO OH O
Common Name
8-Caffeoyl-3,4-dihydro-5,7-dihydroxy-4-phenylcoumarin
Systematic Name
Synonyms
LM ID
LMPK12120268
Formula
C24H18O7
Exact Mass
Calculate m/z
418.105255
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)
CUIRGMIYSYUUIL-VQHVLOKHSA-N
InChi (Click to copy)
InChI=1S/C24H18O7/c25-16-8-6-13(10-18(16)27)7-9-17(26)23-20(29)12-19(28)22-15(11-21(30)31-24(22)23)14-4-2-1-3-5-14/h1-10,12,15,25,27-29H,11H2/b9-7+
SMILES (Click to copy)
C1=CC(O)=C(O)C=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
185215
METABOLOMICS ID
FL1CACNN0001
PubChem CID
42607613

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 371.47
Topological Polar Surface Area 126.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.85
Molar Refractivity 111.44

Admin

Created at
-
Updated at
-