Structure Database (LMSD)

Common Name
Melilotocarpan C
Systematic Name
4-Hydroxy-3,9,10-trimethoxypterocarpan
Synonyms
LM ID
LMPK12070086
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
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)
ITMVICNONDPRSU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-20-12-6-5-10-15-11(8-23-16(10)14(12)19)9-4-7-13(21-2)18(22-3)17(9)24-15/h4-7,11,15,19H,8H2,1-3H3
SMILES (Click to copy)
C1(OC)=C(O)C2OCC3C4C=CC(OC)=C(OC)C=4OC3C=2C=C1

Other Databases

HMDB ID
HMDB0033697
CHEBI ID
175207
METABOLOMICS ID
FLID3CNS0007
PubChem CID
5319350

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 285.62
Topological Polar Surface Area 70.52
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 3.31
Molar Refractivity 86.30

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Updated at
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