Structure Database (LMSD)

Common Name
Mesuagin
Systematic Name
5-Hydroxy-6'',6''-dimethyl-6-isobutyryl-4-phenylpyrano[2'',3'':7,8]coumarin
Synonyms
LM ID
LMPK12100030
Formula
C24H22O5
Exact Mass
Calculate m/z
390.146725
Status
Active
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)
SVCPILBFQWTZFW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)C

Other Databases

HMDB ID
HMDB0035876
CHEBI ID
166644
METABOLOMICS ID
FLNAA9NP0009
PubChem CID
5319380

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 359.17
Topological Polar Surface Area 78.81
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.37
Molar Refractivity 113.11

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Updated at
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