Structure Database (LMSD)

Common Name
Pumilaisoflavone B
Systematic Name
Synonyms
LM ID
LMPK12050269
Formula
C27H28O7
Exact Mass
Calculate m/z
464.183505
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)
XUNJCHOQUWRGCB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H28O7/c1-8-27(4,5)34-26-21(30-6)9-15(10-22(26)31-7)17-13-32-20-12-19-16(11-18(33-19)14(2)3)24(28)23(20)25(17)29/h8-10,12-13,18,28H,1-2,11H2,3-7H3
SMILES (Click to copy)
C12OC(C(=C)C)CC1=C(O)C1C(=O)C(C3=CC(OC)=C(OC(C)(C)C=C)C(OC)=C3)=COC=1C=2

Other Databases

CHEBI ID
169813
METABOLOMICS ID
FLIAAINF0001
PubChem CID
14035925

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 428.65
Topological Polar Surface Area 89.43
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 6.88
Molar Refractivity 131.66

Admin

Created at
-
Updated at
-