Structure Database (LMSD)

O HO OH OH O O
Common Name
Datin
Systematic Name
Synonyms
LM ID
LMPK12111623
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
HKLUUHOGFLPVLP-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-21-8-6-11(18)13-12(7-8)22-16(15(20)14(13)19)9-4-2-3-5-10(9)17/h2-7,17-18,20H,1H3
SMILES (Click to copy)
C1(OC)=CC2OC(C3C(O)=CC=CC=3)=C(O)C(=O)C=2C(O)=C1

References

Taxonomy Information

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

Other Databases

Wikipedia
Datin
METABOLOMICS ID
FL5FA8NS0002
PubChem CID
44258715

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 100.13
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.57

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Updated at
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