Structure Database (LMSD)

Common Name
Silyhermin
Systematic Name
Synonyms
LM ID
LMPK12140415
Formula
C25H22O9
Exact Mass
Calculate m/z
466.126385
Status
Active
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/
Silybum marianum (#92921)
Magnoliopsida (#3398)
Neue antihepatotoxisch wirksame Flavonolignane aus einer weißblühenden Silybum-Varietät,
Planta Med, 1984

String Representations

InChiKey (Click to copy)
AQRHXQBZDLTXPO-QOTJCZOLSA-N
InChi (Click to copy)
InChI=1S/C25H22O9/c1-32-21-6-11(2-3-16(21)28)24-15(10-26)14-4-12(5-19(31)25(14)34-24)20-9-18(30)23-17(29)7-13(27)8-22(23)33-20/h2-8,15,20,24,26-29,31H,9-10H2,1H3/t15?,20-,24?/m0/s1
SMILES (Click to copy)
C1C(O)=CC2O[C@H](C3C=C(O)C4OC(C5C=C(OC)C(O)=CC=5)C(CO)C=4C=3)CC(=O)C=2C=1O

Other Databases

CHEBI ID
169173
METABOLOMICS ID
FL2FACNN0002
PubChem CID
10389806

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 399.27
Topological Polar Surface Area 150.05
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 3.72
Molar Refractivity 118.54

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Created at
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Updated at
11th Jan 2022