Structure Database (LMSD)

O OH OH HO H O
Common Name
Butin
Systematic Name
Synonyms
LM ID
LMPK12140075
Formula
C15H12O5
Exact Mass
Calculate m/z
272.068475
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
MJBPUQUGJNAPAZ-AWEZNQCLSA-N
InChi (Click to copy)
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@]([H])(C3C=CC(O)=C(O)C=3)CC(=O)C2=CC=1

References

Taxonomy Information

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

Other Databases

Wikipedia
Butin
KEGG ID
C09614
CHEBI ID
27725
METABOLOMICS ID
FL2F1CNS0001
PubChem CID
92775

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 234.65
Topological Polar Surface Area 89.06
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.51
Molar Refractivity 70.19

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Created at
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Updated at
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