Structure Database (LMSD)

Common Name
3',4'-Dihydrooxepino-6'-hydroxybutein
Systematic Name
Synonyms
LM ID
LMPK12120270
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
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)
JNDKJNCDJCKGNJ-QPJJXVBHSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-11-2-5-13-18(26-10-11)9-17(24)19(20(13)25)15(22)7-4-12-3-6-14(21)16(23)8-12/h2-4,6-9,21,23-25H,5,10H2,1H3/b7-4+
SMILES (Click to copy)
C1=CC(O)=C(O)C=C1/C=C/C(=O)C1C(O)=CC2OCC(C)=CCC=2C=1O

Other Databases

METABOLOMICS ID
FL1CACNR0001
PubChem CID
42607614

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 324.66
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.57
Molar Refractivity 96.35

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Updated at
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