Structure Database (LMSD)

Common Name
Sinaticin
Systematic Name
Synonyms
LM ID
LMPK12110729
Formula
C24H18O8
Exact Mass
Calculate m/z
434.10017
Status
Curated
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)
QGMULYBZWIWTIF-UPVQGACJSA-N
InChi (Click to copy)
InChI=1S/C24H18O8/c25-11-22-24(12-1-4-14(26)5-2-12)32-18-6-3-13(7-20(18)31-22)19-10-17(29)23-16(28)8-15(27)9-21(23)30-19/h1-10,22,24-28H,11H2/t22-,24-/m0/s1
SMILES (Click to copy)
C1(O)C=C2OC(C3C=CC4O[C@@H](C5C=CC(O)=CC=5)[C@H](CO)OC=4C=3)=CC(=O)C2=C(O)C=1

Other Databases

CHEBI ID
185972
METABOLOMICS ID
FL3FACNN0001
PubChem CID
10433042

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 4
Rotatable Bonds 3
Van der Waals Molecular Volume 359.64
Topological Polar Surface Area 133.73
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 8
logP 4.92
Molar Refractivity 115.34

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Updated at
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