Structure Database (LMSD)

Common Name
6,8-Diprenylorobol
Systematic Name
5,7,3',4'-Tetrahydroxy-6,8-diprenylisoflavone
Synonyms
LM ID
LMPK12050240
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]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
OAUIRSVJXOFAOO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-8-16-22(28)17(9-6-14(3)4)25-21(23(16)29)24(30)18(12-31-25)15-7-10-19(26)20(27)11-15/h5-7,10-12,26-29H,8-9H2,1-4H3
SMILES (Click to copy)
C1(O)=C(C/C=C(\C)/C)C2OC=C(C3C=CC(O)=C(O)C=3)C(=O)C=2C(O)=C1C/C=C(\C)/C

Other Databases

METABOLOMICS ID
FLIAACNI0002
PubChem CID
21148065

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 3
Rotatable Bonds 5
Van der Waals Molecular Volume 397.62
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.20
Molar Refractivity 120.96

Admin

Created at
-
Updated at
-