Structure Database (LMSD)

OH O HO OH OH O
Common Name
Antiarone C
Systematic Name
Synonyms
LM ID
LMPK12120276
Formula
C26H30O6
Exact Mass
Calculate m/z
438.20424
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)
JIEHHEXNOZHGGL-XYOKQWHBSA-N
InChi (Click to copy)
InChI=1S/C26H30O6/c1-15(2)6-10-18-17(9-13-23(32-5)25(18)30)8-12-20(27)24-22(29)14-21(28)19(26(24)31)11-7-16(3)4/h6-9,12-14,28-31H,10-11H2,1-5H3/b12-8+
SMILES (Click to copy)
C1=CC(OC)=C(O)C(C/C=C(\C)/C)=C1/C=C/C(=O)C1C(O)=C(C/C=C(\C)/C)C(O)=CC=1O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1CAENI0002
PubChem CID
14777670

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 2
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 438.18
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.43
Molar Refractivity 125.73

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Updated at
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