Structure Database (LMSD)

Systematic Name
2,8-Dihydroxy-3,9-dimethoxypterocarpan
Synonyms
LM ID
LMPK12070066
Formula
C17H16O6
Exact Mass
Calculate m/z
316.09469
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)
RIVCVLWKSXZCKZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H16O6/c1-20-15-5-13-9(4-12(15)19)17-10(7-22-13)8-3-11(18)16(21-2)6-14(8)23-17/h3-6,10,17-19H,7H2,1-2H3
SMILES (Click to copy)
C1(OC)C(O)=CC2C3OC4=CC(OC)=C(O)C=C4C3COC=2C=1

Other Databases

HMDB ID
HMDB0138109
METABOLOMICS ID
FLID2CNS0002
PubChem CID
44257453

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 2
Rotatable Bonds 2
Van der Waals Molecular Volume 268.32
Topological Polar Surface Area 81.52
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.01
Molar Refractivity 81.41

Admin

Created at
-
Updated at
-