Structure Database (LMSD)

O HO OH O O
Common Name
Mesuol
Systematic Name
5,7-Dihydroxy-8-(3-methylbut-2-enyl)-6-isobutyryl-4-phenylcoumarin
Synonyms
LM ID
LMPK12100019
Formula
C24H24O5
Exact Mass
Calculate m/z
392.162375
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

String Representations

InChiKey (Click to copy)
IWUNXYBEJCJQHB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3
SMILES (Click to copy)
C1(O)C(C(=O)C(C)C)=C(O)C2C(C3C=CC=CC=3)=CC(=O)OC=2C=1C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

CHEBI ID
188086
METABOLOMICS ID
FLNAA9NI0004
PubChem CID
5277586

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 371.53
Topological Polar Surface Area 87.74
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 6.12
Molar Refractivity 113.66

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Created at
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Updated at
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