Structure Database (LMSD)

Common Name
Agathisflavone
Systematic Name
Synonyms
  • 6,8''-biapigenin
LM ID
LMPK12040008
Status
Active
Exact Mass
Calculate m/z
538.09
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
BACLASYRJRZXMY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-11-20(36)26-24(39-22)12-21(37)27(29(26)38)28-18(34)9-17(33)25-19(35)10-23(40-30(25)28)14-3-7-16(32)8-4-14/h1-12,31-34,37-38H
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1C1=C2OC(C3=CC=C(O)C=C3)=CC(=O)C2=C(O)C=C1O

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 6
Aromatic Rings 6
Rotatable Bonds 3
Van der Waals Molecular Volume 433.66
Topological Polar Surface Area 181.80
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 6.93
Molar Refractivity 145.04

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Created at
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Updated at
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