Structure Database (LMSD)

Common Name
Cinchonain Id
Systematic Name
Synonyms
LM ID
LMPK12020086
Formula
C24H20O9
Exact Mass
Calculate m/z
452.110735
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
AKZBEMDOKOHIFM-IBUUURQNSA-N
InChi (Click to copy)
InChI=1S/C24H20O9/c25-14-3-1-10(5-16(14)27)12-8-21(31)33-24-13-7-19(30)23(11-2-4-15(26)17(28)6-11)32-20(13)9-18(29)22(12)24/h1-6,9,12,19,23,25-30H,7-8H2/t12-,19+,23+/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](O)CC=2C2OC(=O)C[C@@H](C3C=C(O)C(O)=CC=3)C1=2

Other Databases

METABOLOMICS ID
FL63ACNN0007
PubChem CID
21676382

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 381.97
Topological Polar Surface Area 161.05
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 2.98
Molar Refractivity 113.34

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Updated at
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