Structure Database (LMSD)

Common Name
Trifolian
Systematic Name
1,3-Dihydroxy-2-methoxy-8,9-methylenedioxypterocarpan
Synonyms
LM ID
LMPK12070106
Formula
C17H14O7
Exact Mass
Calculate m/z
330.073955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Pterocarpans [PK1207]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
PCVFSIAOIHIYNK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O7/c1-20-17-9(18)3-13-14(15(17)19)16-8(5-21-13)7-2-11-12(23-6-22-11)4-10(7)24-16/h2-4,8,16,18-19H,5-6H2,1H3
SMILES (Click to copy)
C1(O)C(OC)=C(O)C2C3OC4=CC5OCOC=5C=C4C3COC=2C=1

Other Databases

HMDB ID
HMDB0034009
CHEBI ID
174454
METABOLOMICS ID
FLIDECNS0001
PubChem CID
44257476

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 5
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 264.75
Topological Polar Surface Area 94.89
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 2.73
Molar Refractivity 80.98

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Updated at
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