Structure Database (LMSD)

Common Name
9-O-Methylphilenopteran
Systematic Name
3-Hydroxy-7,9,10-trimethoxypterocarpan
Synonyms
LM ID
LMPK12070059
Formula
C18H18O6
Exact Mass
Calculate m/z
330.11034
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)
BNSUUSMDEZNFQE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H18O6/c1-20-13-7-14(21-2)17(22-3)18-15(13)11-8-23-12-6-9(19)4-5-10(12)16(11)24-18/h4-7,11,16,19H,8H2,1-3H3
SMILES (Click to copy)
C1(O)C=CC2C3OC4=C(OC)C(OC)=CC(OC)=C4C3COC=2C=1

Other Databases

METABOLOMICS ID
FLID1LNS0002
PubChem CID
44257450

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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