Structure Database (LMSD)

Common Name
Brazilin
Systematic Name
Synonyms
LM ID
LMPK12100062
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]
Neoflavonoids [PK1210]

String Representations

InChiKey (Click to copy)
UWHUTZOCTZJUKC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H14O5/c17-9-1-2-10-14(4-9)21-7-16(20)6-8-3-12(18)13(19)5-11(8)15(10)16/h1-5,15,17-20H,6-7H2
SMILES (Click to copy)
C1(O)C=CC2C3C4C=C(O)C(O)=CC=4CC3(O)COC=2C=1

References

Taxonomy Information

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

Other Databases

Wikipedia
Brazilin
CHEBI ID
91908
METABOLOMICS ID
FLNB2CNS0001
PubChem CID
222515

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 242.23
Topological Polar Surface Area 92.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 2.19
Molar Refractivity 74.87

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Updated at
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