Structure Database (LMSD)

HO OH O OH OH O
Common Name
Flemingin E
Systematic Name
Synonyms
LM ID
LMPK12120138
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]
Chalcones and dihydrochalcones [PK1212]

String Representations

InChiKey (Click to copy)
SGHBNSQYQUYLSA-FFKWBEBTSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-24(2,30)12-4-13-25(3)14-11-18-22(29)19(15-21(28)23(18)31-25)20(27)10-7-16-5-8-17(26)9-6-16/h4-12,14-15,26,28-30H,13H2,1-3H3/b10-7+,12-4+
SMILES (Click to copy)
C1=CC(O)=CC=C1/C=C/C(=O)C1C(O)=C2C=CC(C)(C/C=C/C(O)(C)C)OC2=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
FL1C2ANP0002
PubChem CID
42607550

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 408.52
Topological Polar Surface Area 109.29
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.15
Molar Refractivity 120.39

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Updated at
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