Structure Database (LMSD)

Systematic Name
6,7-Dihydroxy-5,4'-dimethoxy-flavylium
Synonyms
  • Carajurin
LM ID
LMPK12010441
Formula
C17H17O5
Exact Mass
Calculate m/z
301.1076
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Anthocyanidins [PK1201]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
XPZAWRNPMRAKDD-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)14-8-7-12-15(22-14)9-13(18)16(19)17(12)21-2/h3-9,12-13,18H,1-2H3/p+1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3C=CC(OC)=CC=3)C=CC2C(OC)=C1O

Other Databases

CHEBI ID
186826
METABOLOMICS ID
FL7DEANS0001
PubChem CID
44257040

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 3
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 281.47
Topological Polar Surface Area 70.22
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 2.33
Molar Refractivity 81.69

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