Structure Database (LMSD)

HO OH O OH OH O
Common Name
Flemingin B
Systematic Name
Synonyms
LM ID
LMPK12120133
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)
RRCBHPASTAOOLL-MDZDMXLPSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-15(2)6-5-12-25(3)13-11-17-23(30)18(14-22(29)24(17)31-25)21(28)10-9-16-19(26)7-4-8-20(16)27/h4,6-11,13-14,26-27,29-30H,5,12H2,1-3H3/b10-9+
SMILES (Click to copy)
C1(O)=CC=CC(O)=C1/C=C/C(=O)C1C(O)=C2C=CC(CC/C=C(\C)/C)(OC2=C(O)C=1)C

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL1C28NP0003
PubChem CID
15559271

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 5.60
Molar Refractivity 120.15

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Updated at
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