Structure Database (LMSD)

OH OH OH OH HO O
Systematic Name
3,4,2',4',α-Pentahydroxychalcone
Synonyms
LM ID
LMPK12120367
Formula
C15H12O6
Exact Mass
Calculate m/z
288.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
XYPWLRSMRXLPRF-NSIKDUERSA-N
InChi (Click to copy)
InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)15(21)14(20)6-8-1-4-11(17)13(19)5-8/h1-7,16-20H/b14-6-
SMILES (Click to copy)
C1(O)=CC=C(C(=O)/C(/O)=C/C2C=CC(O)=C(O)C=2)C(O)=C1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CHXNS0001
PubChem CID
42607636

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 253.16
Topological Polar Surface Area 118.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 6
logP 2.29
Molar Refractivity 74.48

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Updated at
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