Structure Database (LMSD)

Systematic Name
5,7-Dihydroxy-4'-methoxy-8-C-prenyl-3'-(3-hydroxy-3-methylbutyl)flavanone
Synonyms
LM ID
LMPK12140347
Formula
C26H32O6
Exact Mass
Calculate m/z
440.21989
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WPWHKJJCZFDYPF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C26H32O6/c1-15(2)6-8-18-19(27)13-20(28)24-21(29)14-23(32-25(18)24)16-7-9-22(31-5)17(12-16)10-11-26(3,4)30/h6-7,9,12-13,23,27-28,30H,8,10-11,14H2,1-5H3
SMILES (Click to copy)
C1C(O)=C(C/C=C(\C)/C)C2OC(C3C=C(CCC(O)(C)C)C(OC)=CC=3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
185016
METABOLOMICS ID
FL2FABNI0006
PubChem CID
42607958

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 431.10
Topological Polar Surface Area 98.29
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.31
Molar Refractivity 123.35

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Updated at
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