Structure Database (LMSD)

Common Name
Kenusanone D
Systematic Name
Synonyms
LM ID
LMPK12140477
Formula
C21H22O7
Exact Mass
Calculate m/z
386.136555
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)
JMKNGQKSSXRWDQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H22O7/c1-10(2)4-5-12-13(22)8-16(25)20-17(26)9-18(28-21(12)20)19-14(23)6-11(27-3)7-15(19)24/h4,6-8,18,22-25H,5,9H2,1-3H3
SMILES (Click to copy)
C1C(O)=C(C/C=C(\C)/C)C2OC(C3C(O)=CC(OC)=CC=3O)CC(=O)C=2C=1O

Other Databases

CHEBI ID
185673
METABOLOMICS ID
FL2FALNI0016
PubChem CID
42608024

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 353.39
Topological Polar Surface Area 118.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.73
Molar Refractivity 101.55

Admin

Created at
-
Updated at
-