Structure Database (LMSD)

Systematic Name
1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(butyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one
Synonyms
LM ID
LMPK12100016
Formula
C24H24O6
Exact Mass
Calculate m/z
408.15729
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)
OBYOQQBVJXSKIF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H24O6/c1-4-8-16(25)20-21(27)19-14(13-9-6-5-7-10-13)12-18(26)30-22(19)15-11-17(24(2,3)28)29-23(15)20/h5-7,9-10,12,17,27-28H,4,8,11H2,1-3H3
SMILES (Click to copy)
C12OC(C(C)(C)O)CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)CCC

Other Databases

HMDB ID
HMDB0037242
CHEBI ID
191780
METABOLOMICS ID
FLNAA9NF0004
PubChem CID
5319254

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 370.60
Topological Polar Surface Area 99.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.70
Molar Refractivity 114.37

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Updated at
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