Structure Database (LMSD)

Common Name
Machaerol C
Systematic Name
6,8,2'-Trihydroxy-7,3',4'-trimethoxyisoflavan
Synonyms
LM ID
LMPK12080043
Formula
C18H20O7
Exact Mass
Calculate m/z
348.120905
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)
MPMBSINUBZFOIE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H20O7/c1-22-13-5-4-11(14(20)18(13)24-3)10-6-9-7-12(19)17(23-2)15(21)16(9)25-8-10/h4-5,7,10,19-21H,6,8H2,1-3H3
SMILES (Click to copy)
C1(OC)C(O)=CC2CC(C3C=CC(OC)=C(OC)C=3O)COC=2C=1O

Other Databases

CHEBI ID
169389
METABOLOMICS ID
FLIC4LNS0001
PubChem CID
44257514

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 306.77
Topological Polar Surface Area 99.68
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 7
logP 2.83
Molar Refractivity 89.96

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Updated at
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