Structure Database (LMSD)

Common Name
Pulcherrimin
Systematic Name
Synonyms
LM ID
LMPK12113393
Formula
C18H12O7
Exact Mass
Calculate m/z
340.058305
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)
XLJLYVFWFVRDFG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H12O7/c1-21-8-4-11(19)14-13(5-8)25-17-9-2-3-12-16(24-7-23-12)10(9)6-22-18(17)15(14)20/h2-5,19H,6-7H2,1H3
SMILES (Click to copy)
C1(OC)=CC2OC3C4C=CC5OCOC=5C=4COC=3C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FPTNS0007
PubChem CID
44260091

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 265.87
Topological Polar Surface Area 93.57
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 3.70
Molar Refractivity 86.70

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Updated at
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