Structure Database (LMSD)

Common Name
Robustaflavone
Systematic Name
Synonyms
  • 3',6''-biapigenin
LM ID
LMPK12040005
Status
Active
Exact Mass
Calculate m/z
538.09
Formula
C30H18O10
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Biflavonoids and polyflavonoids [PK1204]

String Representations

InChiKey (Click to copy)
BORWSEZUWHQTOK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-35,38H
SMILES (Click to copy)
C1(O)=CC2OC(C3C=CC(O)=C(C4=C(O)C=C5OC(C6=CC=C(O)C=C6)=CC(=O)C5=C4O)C=3)=CC(=O)C=2C(O)=C1

References

Other Databases

KEGG ID
C10179
CHEBI ID
8881
PubChem CID
5281694

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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