Structure Database (LMSD)

Common Name
Agathisflavone
Systematic Name
Synonyms
  • 6,8''-biapigenin
LM ID
LMPK12040008
Formula
C30H18O10
Exact Mass
Calculate m/z
538.09
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

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

Other Databases

KEGG ID
C10017
CHEBI ID
2512
PubChem CID
5281599

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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Updated at
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