Structure Database (LMSD)

Common Name
Millinol B
Systematic Name
(3R)-7,4'-Dihydroxy-2'-methoxy-6-(1,1-dimethylallyl)isoflavan
Synonyms
LM ID
LMPK12080010
Formula
C21H24O4
Exact Mass
Calculate m/z
340.16746
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavans [PK1208]

String Representations

InChiKey (Click to copy)
DKDWZBOVVLDHPS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3
SMILES (Click to copy)
C1(O)=CC2OCC(C3C(OC)=CC(O)=CC=3)CC=2C=C1C(C)(C)C=C

References

Taxonomy Information

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

Other Databases

CHEBI ID
179320
METABOLOMICS ID
FLIC1LNI0004
PubChem CID
14237675

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 329.66
Topological Polar Surface Area 60.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 4.57
Molar Refractivity 98.42

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Updated at
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