Structure Database (LMSD)

Common Name
Euchrenone b3
Systematic Name
5-Hydroxy-2'-methoxy-4',5'-methylenedioxy-6-prenyl-6'',6''-dimethylpyrano[2'',3'':7,8]isoflavone
Synonyms
LM ID
LMPK12050325
Formula
C27H26O7
Exact Mass
Calculate m/z
462.167855
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
AOFNFHUUIWLAAW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C27H26O7/c1-14(2)6-7-15-23(28)22-24(29)18(17-10-20-21(33-13-32-20)11-19(17)30-5)12-31-26(22)16-8-9-27(3,4)34-25(15)16/h6,8-12,28H,7,13H2,1-5H3
SMILES (Click to copy)
C12OC(C)(C)C=CC=1C1OC=C(C3=C(OC)C=C4OCOC4=C3)C(=O)C=1C(O)=C2C/C=C(\C)/C

Other Databases

CHEBI ID
185840
METABOLOMICS ID
FLIAALNP0018
PubChem CID
44257323

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 416.29
Topological Polar Surface Area 93.57
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 7
logP 6.78
Molar Refractivity 129.76

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Updated at
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