Structure Database (LMSD)

Systematic Name
6-Butyryl-5,7-dihydroxy-8-(3',3'-dimethylallyl)-4-phenylcoumarin
Synonyms
LM ID
LMPK12100017
Formula
C24H24O5
Exact Mass
Calculate m/z
392.162375
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)
KWRJWFYBGIXCHJ-VAWYXSNFSA-N
InChi (Click to copy)
InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-14,27-28H,4,8H2,1-3H3/b12-11+
SMILES (Click to copy)
C1(O)C(C(CCC)=O)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1/C=C/C(C)C

Other Databases

CHEBI ID
185883
METABOLOMICS ID
FLNAA9NI0002
PubChem CID
44257539

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 371.53
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.42
Molar Refractivity 114.47

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Updated at
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