Structure Database (LMSD)

Common Name
Isorobustin
Systematic Name
Synonyms
LM ID
LMPK12160030
Formula
C22H18O7
Exact Mass
Calculate m/z
394.105255
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Other Flavonoids [PK1216]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
IPSRAWJCFVMJBQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C22H18O7/c1-22(2)7-6-12-14(29-22)9-16(25-3)18-19(23)17(21(24)28-20(12)18)11-4-5-13-15(8-11)27-10-26-13/h4-9,23H,10H2,1-3H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC(=O)C(C3C=C4OCOC4=CC=3)=C(O)C=1C(OC)=C2

Other Databases

METABOLOMICS ID
FLIHBCNP0003
PubChem CID
54739056

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 332.43
Topological Polar Surface Area 93.57
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 5.27
Molar Refractivity 106.62

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Updated at
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