Structure Database (LMSD)

Common Name
Silymonin
Systematic Name
Synonyms
LM ID
LMPK12140696
Formula
C25H22O9
Exact Mass
Calculate m/z
466.126385
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
LNLXUVRWFZAUFM-KNQGUNCGSA-N
InChi (Click to copy)
InChI=1S/C25H22O9/c1-32-19-4-10(2-3-15(19)27)21-13-9-33-25(31)14(13)7-12(22(21)24(25)30)18-8-17(29)23-16(28)5-11(26)6-20(23)34-18/h2-7,13-14,18,21-22,26-28,31H,8-9H2,1H3/t13?,14?,18-,21?,22?,25+/m0/s1
SMILES (Click to copy)
C1C(O)=CC2O[C@H](C3C4C(C5C=CC(O)=C(OC)C=5)C5CO[C@@](O)(C4=O)C5C=3)CC(=O)C=2C=1O

Other Databases

METABOLOMICS ID
FL2FQUNN0001
PubChem CID
42608131

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 7
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 396.65
Topological Polar Surface Area 146.89
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 9
logP 2.88
Molar Refractivity 116.51

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Updated at
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