Structure Database (LMSD)

HO HO OH O O OH
Common Name
Kushenol B
Systematic Name
Synonyms
LM ID
LMPK12140465
Formula
C30H36O6
Exact Mass
Calculate m/z
492.25119
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
CDNAGJNJVFLMRS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H36O6/c1-16(2)7-9-19(18(5)6)13-23-28(34)22(11-8-17(3)4)29(35)27-25(33)15-26(36-30(23)27)21-12-10-20(31)14-24(21)32/h7-8,10,12,14,19,26,31-32,34-35H,5,9,11,13,15H2,1-4,6H3
SMILES (Click to copy)
C1(O)=C(CC(C(=C)C)C/C=C(/C)\C)C2OC(C3C(O)=CC(O)=CC=3)CC(=O)C=2C(O)=C1C/C=C(\C)/C

References

Taxonomy Information

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

Other Databases

CHEBI ID
187818
METABOLOMICS ID
FL2FALNI0004
PubChem CID
5318891

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 3
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 495.02
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 6.82
Molar Refractivity 141.05

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Updated at
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