Structure Database (LMSD)

Common Name
Abyssinin I
Systematic Name
Synonyms
  • (2S)-5,7-Dihydroxy-3'-methoxy-6'',6''-dimethylpyrano[2'',3'':4',5']flavanone
LM ID
LMPK12140448
Formula
C21H20O6
Exact Mass
Calculate m/z
368.12599
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/

String Representations

InChiKey (Click to copy)
SDUMAACMVUGGAC-INIZCTEOSA-N
InChi (Click to copy)
InChI=1S/C21H20O6/c1-21(2)5-4-11-6-12(7-18(25-3)20(11)27-21)16-10-15(24)19-14(23)8-13(22)9-17(19)26-16/h4-9,16,22-23H,10H2,1-3H3/t16-/m0/s1
SMILES (Click to copy)
C1(O)=CC2O[C@H](C3C=C(OC)C4OC(C)(C)C=CC=4C=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FADNP0003
PubChem CID
10761522

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 332.24
Topological Polar Surface Area 89.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.28
Molar Refractivity 99.34

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Updated at
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