Structure Database (LMSD)

O OH OH OH O O
Common Name
Dorsmanin I
Systematic Name
(2S)-5,3',4'-Trihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone
Synonyms
LM ID
LMPK12140425
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
MUADCOGGQPLCBH-FQEVSTJZSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8-11,20,26-27,29H,7,12H2,1-4H3/t20-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C[C@@H](C3C=CC(O)=C(O)C=3)OC=1C=2C/C=C(/C)\C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FACNP0008
PubChem CID
637828

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 398.80
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.49
Molar Refractivity 117.58

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Updated at
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