Structure Database (LMSD)

O O HO H HO OH OH O
Common Name
Antiarone K
Systematic Name
Synonyms
LM ID
LMPK12120278
Formula
C22H26O7
Exact Mass
Calculate m/z
402.167855
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)
KYTOWOLLYORKTN-UKRRQHHQSA-N
InChi (Click to copy)
InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1
SMILES (Click to copy)
C1=CC(OC)=C(OC)C2C[C@@H](C(C)(O)C)[C@@]([H])(C1=2)CC(=O)C1C(O)=CC(O)=CC=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CAFNR0001
PubChem CID
42607618

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 373.33
Topological Polar Surface Area 116.45
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.41
Molar Refractivity 106.67

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Updated at
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