Structure Database (LMSD)

Common Name
Abyssinoflavanone VI
Systematic Name
5,7-Dihydroxy-(5''-hydroxy-6'',6''-dimethylpyrano[2'',3'':7,6])-6''',6'''-dimethyldihydropyrano[2''',3''':4',3']flavanone
Synonyms
LM ID
LMPK12140431
Formula
C25H28O7
Exact Mass
Calculate m/z
440.183505
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)
ZAGCAZVMJBNNSU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H28O7/c1-24(2)6-5-12-7-14(15-10-20(29)25(3,4)32-23(15)22(12)31-24)18-11-17(28)21-16(27)8-13(26)9-19(21)30-18/h7-9,18,20,26-27,29H,5-6,10-11H2,1-4H3
SMILES (Click to copy)
C12C(O)=CC(O)=CC=1OC(C1C3CC(O)C(C)(C)OC=3C3OC(C)(C)CCC=3C=1)CC2=O

Other Databases

METABOLOMICS ID
FL2FACNP0014
PubChem CID
10551087

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 400.51
Topological Polar Surface Area 111.66
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 4.84
Molar Refractivity 117.51

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Updated at
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