Structure Database (LMSD)

Common Name
Petalopurpurenol
Systematic Name
Synonyms
LM ID
LMPK12112298
Formula
C25H24O7
Exact Mass
Calculate m/z
436.152205
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)
LBBKHSYDJWHLOM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H24O7/c1-13(2)5-4-9-25(3)10-8-16-15(6-7-17(27)23(16)32-25)24-22(30)21(29)20-18(28)11-14(26)12-19(20)31-24/h5-8,10-12,26-28,30H,4,9H2,1-3H3
SMILES (Click to copy)
C12=C(O)C=C(O)C=C1OC(C1C=CC(O)=C3OC(CC/C=C(/C)\C)(C)C=CC=13)=C(O)C2=O

Other Databases

METABOLOMICS ID
FL5FACNP0006
PubChem CID
10478165

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 394.05
Topological Polar Surface Area 122.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 6.38
Molar Refractivity 121.93

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Updated at
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