Structure Database (LMSD)

Common Name
Antiarone E
Systematic Name
Synonyms
LM ID
LMPK12120275
Formula
C26H30O6
Exact Mass
Calculate m/z
438.20424
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)
BTVGKIWEGFQOTG-PKNBQFBNSA-N
InChi (Click to copy)
InChI=1S/C26H30O6/c1-15(2)6-8-18-12-17(20(10-7-16(3)4)25(31)26(18)32-5)9-11-21(28)24-22(29)13-19(27)14-23(24)30/h6-7,9,11-14,27,29-31H,8,10H2,1-5H3/b11-9+
SMILES (Click to copy)
C1=C(C/C=C(\C)/C)C(OC)=C(O)C(C/C=C(\C)/C)=C1/C=C/C(=O)C1C(O)=CC(O)=CC=1O

Other Databases

METABOLOMICS ID
FL1CAENI0001
PubChem CID
14777669

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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