Structure Database (LMSD)

Common Name
Carajuron
Systematic Name
6,7,4'-Trihydroxy-5-methoxy-flavylium
Synonyms
LM ID
LMPK12010442
Formula
C16H15O5
Exact Mass
Calculate m/z
287.09195
Status
Curated
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)
ZQBQYJKZPOPIES-UHFFFAOYSA-O
InChi (Click to copy)
InChI=1S/C16H14O5/c1-20-16-11-6-7-13(9-2-4-10(17)5-3-9)21-14(11)8-12(18)15(16)19/h2-8,11-12,18H,1H3,(H-,17,19)/p+1
SMILES (Click to copy)
C1(O)C=C2[O+]=C(C3C=CC(O)=CC=3)C=CC2C(OC)=C1O

Other Databases

CHEBI ID
184499
METABOLOMICS ID
FL7DEANS0002
PubChem CID
44257041

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 3
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 264.17
Topological Polar Surface Area 81.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 2.03
Molar Refractivity 76.80

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Updated at
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