Structure Database (LMSD)

Common Name
Cyanomaclurin
Systematic Name
Synonyms
LM ID
LMPK12020155
Formula
C15H12O6
Exact Mass
Calculate m/z
288.06339
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WOXYXFWUFXHROX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O6/c16-6-1-2-8-10(4-6)20-15-12-9(18)3-7(17)5-11(12)21-14(8)13(15)19/h1-5,13-19H
SMILES (Click to copy)
C1(O)=CC2O[C@@H]3C4C=CC(O)=CC=4O[C@H](C3O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL63RNNS0001
PubChem CID
44257130

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 233.72
Topological Polar Surface Area 103.52
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 2.02
Molar Refractivity 71.14

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Updated at
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