Structure Database (LMSD)

O OH HO OH O
Common Name
Homobutein
Systematic Name
Synonyms
LM ID
LMPK12120112
Formula
C16H14O5
Exact Mass
Calculate m/z
286.084125
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)
BWFSBUVPIAIXKJ-QHHAFSJGSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+
SMILES (Click to copy)
C1(O)=CC=C(C(=O)/C=C/C2C=CC(O)=C(OC)C=2)C(O)=C1

References

Taxonomy Information

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

Other Databases

CHEBI ID
178323
METABOLOMICS ID
FL1C1CNS0002
PubChem CID
6438092

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 261.67
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.71
Molar Refractivity 77.79

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Updated at
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