Structure Database (LMSD)

Common Name
Platanetin
Systematic Name
Synonyms
LM ID
LMPK12113080
Formula
C20H18O6
Exact Mass
Calculate m/z
354.11034
Status
Curated
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)
NJAZWJCUXUMCRY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C20H18O6/c1-10(2)8-9-12-14(21)13-16(23)18(25)19(11-6-4-3-5-7-11)26-20(13)17(24)15(12)22/h3-8,21-22,24-25H,9H2,1-2H3
SMILES (Click to copy)
C1(O)=C(O)C2OC(C3C=CC=CC=3)=C(O)C(=O)C=2C(O)=C1C/C=C(/C)\C

Other Databases

METABOLOMICS ID
FL5FF9NI0005
PubChem CID
626962

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 3
Van der Waals Molecular Volume 313.76
Topological Polar Surface Area 111.13
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 4.69
Molar Refractivity 97.82

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Updated at
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