Structure Database (LMSD)

Systematic Name
1,2-Dihydro-5-hydroxy-2-(1-hydroxy-1-methylethyl)-4-(3-methylbutyryl)-6-phenylfurano[2,3-h][1]benzopyran-8-one
Synonyms
LM ID
LMPK12100013
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
PTQKDRQFGLKODH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)10-17(26)21-22(28)20-15(14-8-6-5-7-9-14)12-19(27)31-23(20)16-11-18(25(3,4)29)30-24(16)21/h5-9,12-13,18,28-29H,10-11H2,1-4H3
SMILES (Click to copy)
C12OC(C(C)(C)O)CC=1C1OC(=O)C=C(C3C=CC=CC=3)C=1C(O)=C2C(=O)CC(C)C

Other Databases

HMDB ID
HMDB0030710
CHEBI ID
175373
METABOLOMICS ID
FLNAA9NF0001
PubChem CID
21592420

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 387.90
Topological Polar Surface Area 99.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.94
Molar Refractivity 118.92

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Updated at
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