Structure Database (LMSD)

Common Name
Machaerol B
Systematic Name
6,2'-Dihydroxy-7,8,3',4'-tetramethoxyisoflavan
Synonyms
LM ID
LMPK12080044
Formula
C19H22O7
Exact Mass
Calculate m/z
362.136555
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
BYLATFGKENNWEF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C19H22O7/c1-22-14-6-5-12(15(21)18(14)24-3)11-7-10-8-13(20)17(23-2)19(25-4)16(10)26-9-11/h5-6,8,11,20-21H,7,9H2,1-4H3
SMILES (Click to copy)
C1(OC)C(O)=CC2CC(C3C=CC(OC)=C(OC)C=3O)COC=2C=1OC

Other Databases

METABOLOMICS ID
FLIC4LNS0002
PubChem CID
44257515

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 324.07
Topological Polar Surface Area 88.68
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.14
Molar Refractivity 94.85

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Updated at
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