Structure Database (LMSD)

Common Name
Purpurascenin
Systematic Name
Synonyms
LM ID
LMPK12113386
Formula
C23H26O10
Exact Mass
Calculate m/z
462.1526
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)
DWKFMLSGCLXYER-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C23H26O10/c1-25-12-10-14(27-3)13(26-2)9-11(12)17-20(29-5)16(24)15-18(28-4)21(30-6)23(32-8)22(31-7)19(15)33-17/h9-10H,1-8H3
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C(OC)=CC(OC)=C(OC)C=3)=C(OC)C(=O)C=2C(OC)=C1OC

Other Databases

METABOLOMICS ID
FL5FGLNS0013
PubChem CID
340131

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 403.46
Topological Polar Surface Area 104.05
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 10
logP 4.43
Molar Refractivity 120.44

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Updated at
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