Structure Database (LMSD)

Common Name
Dereticulatin
Systematic Name
5,4'-Dihydroxy-8-(2-hydroxy-3-methylbutyl-3-enyl)-6'',6''-dimethylpyrano[2'',3'':7,6]flavanone
Synonyms
LM ID
LMPK12140322
Formula
C25H26O6
Exact Mass
Calculate m/z
422.17294
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)
LZDOHAQXBZGKIA-IJHRGXPZSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-13(2)18(27)11-17-23-16(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(17)21)14-5-7-15(26)8-6-14/h5-10,18,20,26-27,29H,1,11-12H2,2-4H3/t18?,20-/m0/s1
SMILES (Click to copy)
C12OC(C)(C)C=CC1=C(O)C1C(=O)C[C@@H](C3C=CC(O)=CC=3)OC=1C=2CC(C(C)=C)O

Other Databases

METABOLOMICS ID
FL2FAANP0017
PubChem CID
42607939

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 398.80
Topological Polar Surface Area 100.36
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 6
logP 5.04
Molar Refractivity 117.82

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Updated at
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