Structure Database (LMSD)

OH OH OH HO O O
Common Name
Abyssinin III
Systematic Name
Abyssinoflavanone III
Synonyms
  • 5,7,3',4'-Tetrahydroxy-5',6'-diprenylflavanone
LM ID
LMPK12140407
Formula
C25H28O6
Exact Mass
Calculate m/z
424.18859
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)
TVXYDDJFAOWCAE-QFIPXVFZSA-N
InChi (Click to copy)
InChI=1S/C25H28O6/c1-13(2)5-7-16-17(8-6-14(3)4)25(30)21(29)11-18(16)22-12-20(28)24-19(27)9-15(26)10-23(24)31-22/h5-6,9-11,22,26-27,29-30H,7-8,12H2,1-4H3/t22-/m0/s1
SMILES (Click to copy)
C1(O)C=C2O[C@H](C3C=C(O)C(O)=C(C/C=C(/C)\C)C=3C/C=C(/C)\C)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
FL2FACNI0013
PubChem CID
15293189

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 411.16
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.23
Molar Refractivity 118.13

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Updated at
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