Structure Database (LMSD)

OH O O OH O O
Systematic Name
1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(isobutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one
Synonyms
LM ID
LMPK12100015
Formula
C24H24O6
Exact Mass
Calculate m/z
408.15729
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)
KYQBNYMPQRSMLV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C24H24O6/c1-12(2)20(26)19-21(27)18-14(13-8-6-5-7-9-13)11-17(25)30-22(18)15-10-16(24(3,4)28)29-23(15)19/h5-9,11-12,16,27-28H,10H2,1-4H3
SMILES (Click to copy)
C12OC(C(C)(C)O)CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)C(C)C

References

Taxonomy Information

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

Other Databases

HMDB ID
HMDB0037241
CHEBI ID
187580
METABOLOMICS ID
FLNAA9NF0003
PubChem CID
44257538

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 370.60
Topological Polar Surface Area 99.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.55
Molar Refractivity 114.30

Admin

Created at
-
Updated at
-