Structure Database (LMSD)

Common Name
Ulexone B
Systematic Name
Synonyms
LM ID
LMPK12050212
Formula
C25H22O5
Exact Mass
Calculate m/z
402.146725
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)
ACNNVOPYPNMOSB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H22O5/c1-24(2)9-7-15-11-14(5-6-19(15)29-24)17-13-28-23-16-8-10-25(3,4)30-20(16)12-18(26)21(23)22(17)27/h5-13,26H,1-4H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3=CC4C=CC(C)(C)OC=4C=C3)C(=O)C=1C(O)=C2

Other Databases

CHEBI ID
185909
METABOLOMICS ID
FLIAAANP0012
PubChem CID
14583601

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 364.11
Topological Polar Surface Area 73.04
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 7.01
Molar Refractivity 118.20

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Updated at
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