Structure Database (LMSD)

Common Name
(R)-2,4,5-Trimethoxydalbergiquinol
Systematic Name
Synonyms
LM ID
LMPK12100069
Formula
C18H20O3
Exact Mass
Calculate m/z
284.141245
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)
IUHZDNVFBOTZHT-CQSZACIVSA-N
InChi (Click to copy)
InChI=1S/C18H20O3/c1-5-14(13-9-7-6-8-10-13)15-11-17(20-3)18(21-4)12-16(15)19-2/h5-12,14H,1H2,2-4H3/t14-/m1/s1
SMILES (Click to copy)
C1(OC)C(OC)=CC([C@@]([H])(C2C=CC=CC=2)C=C)=C(OC)C=1

Other Databases

METABOLOMICS ID
FLNC29NS0004
PubChem CID
44257555

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 281.33
Topological Polar Surface Area 27.69
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 4.03
Molar Refractivity 84.58

Admin

Created at
-
Updated at
-