Structure Database (LMSD)

HO OH O OH O O
Common Name
Abyssinoflavanone IV
Systematic Name
5,7,3'-Trihydroxy-2'-prenyl-[2'',3'':4',5']furanoflavanone
Synonyms
LM ID
LMPK12140390
Formula
C22H22O6
Exact Mass
Calculate m/z
382.14164
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
XCIIBMCUOWUPMJ-SFHVURJKSA-N
InChi (Click to copy)
InChI=1S/C22H22O6/c1-11(2)3-4-14-15(7-12-5-6-27-22(12)21(14)26)18-10-17(25)20-16(24)8-13(23)9-19(20)28-18/h3,7-9,18,23-24,26H,4-6,10H2,1-2H3/t18-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C(C/C=C(/C)\C)=C(O)C4OCCC=4C=3)CC(=O)C2=C(O)C=1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

METABOLOMICS ID
FL2FACNF0002
PubChem CID
42607991

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 349.54
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 4.24
Molar Refractivity 103.02

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Updated at
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