Structure Database (LMSD)

Systematic Name
2,8-Dihydroxy-3,9,10-trimethoxypterocarpan
Synonyms
LM ID
LMPK12070070
Formula
C18H18O7
Exact Mass
Calculate m/z
346.105255
Status
Active
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)
RJKDCHOJONROOJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O7/c1-21-14-6-13-9(5-11(14)19)15-10(7-24-13)8-4-12(20)17(22-2)18(23-3)16(8)25-15/h4-6,10,15,19-20H,7H2,1-3H3
SMILES (Click to copy)
C1(OC)C(O)=CC2C3OC4=C(OC)C(OC)=C(O)C=C4C3COC=2C=1

Other Databases

CHEBI ID
185835
METABOLOMICS ID
FLID2GNS0001
PubChem CID
44257455

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 294.41
Topological Polar Surface Area 90.75
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.02
Molar Refractivity 87.96

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Updated at
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