Structure Database (LMSD)

Systematic Name
2,3,4,5,2',3',4',6'-Octamethoxychalcone
Synonyms
LM ID
LMPK12120352
Formula
C23H28O9
Exact Mass
Calculate m/z
448.173335
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
KQMYMHDMSRHGLM-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C23H28O9/c1-25-15-12-17(27-3)20(29-5)22(31-7)18(15)14(24)10-9-13-11-16(26-2)21(30-6)23(32-8)19(13)28-4/h9-12H,1-8H3/b10-9+
SMILES (Click to copy)
C1(OC)=C(OC)C(OC)=C(C(=O)/C=C/C2C=C(OC)C(OC)=C(OC)C=2OC)C(OC)=C1

Other Databases

CHEBI ID
178533
METABOLOMICS ID
FL1CELNS0002
PubChem CID
14332441

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 2
Rotatable Bonds 11
Van der Waals Molecular Volume 417.93
Topological Polar Surface Area 90.91
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 3.65
Molar Refractivity 118.66

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Updated at
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