Structure Database (LMSD)

Common Name
(R)-2,5-Dihydroxy-3,4-dimethoxydalbergiquinol
Systematic Name
Synonyms
  • (R)-3,4Dimethoxydalbergionequinol
LM ID
LMPK12100070
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
SGTZMKGDJCXTBM-GFCCVEGCSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12,18-19H,1H2,2-3H3/t12-/m1/s1
SMILES (Click to copy)
C1(OC)C(O)=CC([C@@]([H])(C2C=CC=CC=2)C=C)=C(O)C=1OC

Other Databases

METABOLOMICS ID
FLNC49NS0001
PubChem CID
44257556

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 5
Van der Waals Molecular Volume 272.82
Topological Polar Surface Area 58.92
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.43
Molar Refractivity 81.36

Admin

Created at
-
Updated at
-