Structure Database (LMSD)

Common Name
Trifoliol
Systematic Name
3,7-Dihydroxy-9-methoxycoumestan
Synonyms
  • 7,10-Dihydroxy-12-methoxycoumestan
LM ID
LMPK12090030
Formula
C16H10O6
Exact Mass
Calculate m/z
298.04774
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Coumestan flavonoids [PK1209]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
YFVNQUXNYCREJW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H10O6/c1-20-8-5-10(18)13-12(6-8)21-15-9-3-2-7(17)4-11(9)22-16(19)14(13)15/h2-6,17-18H,1H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=CC(OC)=CC(O)=C4C=3C(=O)OC=2C=1

Other Databases

HMDB ID
HMDB0034139
CHEBI ID
174836
METABOLOMICS ID
FLIE1LNS0002
PubChem CID
5487671

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 4
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 223.94
Topological Polar Surface Area 93.04
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 4.01
Molar Refractivity 79.75

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Updated at
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