Structure Database (LMSD)

Common Name
Isoplatanin
Systematic Name
Synonyms
LM ID
LMPK12112801
Formula
C16H12O6
Exact Mass
Calculate m/z
300.06339
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
RQBAJFCXGFVZFU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O6/c1-7-10(17)13(20)11(18)9-12(19)14(21)16(22-15(7)9)8-5-3-2-4-6-8/h2-6,17-18,20-21H,1H3
SMILES (Click to copy)
C1(O)=C(C)C2OC(C3C=CC=CC=3)=C(O)C(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL5FE9NM0001
PubChem CID
14036039

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 247.20
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 3.49
Molar Refractivity 79.42

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