Structure Database (LMSD)

Common Name
Pumilaisoflavone C
Systematic Name
5,7,4'-Trihydroxy-3',5'-dimethoxy-6,2'-diprenylisoflavone
Synonyms
LM ID
LMPK12050270
Formula
C27H30O7
Exact Mass
Calculate m/z
466.199155
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)
ZFUYAROWFZXDIQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H30O7/c1-14(2)7-9-16-18(11-22(32-5)26(31)27(16)33-6)19-13-34-21-12-20(28)17(10-8-15(3)4)24(29)23(21)25(19)30/h7-8,11-13,28-29,31H,9-10H2,1-6H3
SMILES (Click to copy)
C1(O)C(C/C=C(\C)/C)=C(O)C2C(=O)C(C3=C(C/C=C(\C)/C)C(OC)=C(O)C(OC)=C3)=COC=2C=1

Other Databases

CHEBI ID
186003
METABOLOMICS ID
FLIAAINI0001
PubChem CID
14282793

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 441.01
Topological Polar Surface Area 109.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 6.51
Molar Refractivity 132.40

Admin

Created at
-
Updated at
-