Structure Database (LMSD)

Common Name
Lespedeol B
Systematic Name
Synonyms
LM ID
LMPK12050496
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]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
CSZKAJDXUNNJKV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)12-21-22(23(17)28)24(29)18(13-30-21)16-7-6-15(26)11-19(16)27/h5-8,10-12,18,26-28H,4,9,13H2,1-3H3
SMILES (Click to copy)
C12OC(CC/C=C(\C)/C)(C)C=CC1=C(O)C1C(=O)C(C3=CC=C(O)C=C3O)COC=1C=2

Other Databases

CHEBI ID
187664
METABOLOMICS ID
FLIBALNP0005
PubChem CID
44257393

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 5.64
Molar Refractivity 118.18

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Updated at
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