Structure Database (LMSD)

Common Name
Kuhlmanniquinol
Systematic Name
Synonyms
  • (R)-5,4'-Dihydroxy-2,3,4-trimethoxydalbergiquinol
LM ID
LMPK12100071
Formula
C18H20O5
Exact Mass
Calculate m/z
316.131075
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)
YMGWJOIJYYZHCV-CYBMUJFWSA-N
InChi (Click to copy)
InChI=1S/C18H20O5/c1-5-13(11-6-8-12(19)9-7-11)14-10-15(20)17(22-3)18(23-4)16(14)21-2/h5-10,13,19-20H,1H2,2-4H3/t13-/m1/s1
SMILES (Click to copy)
C1(OC)C(O)=CC([C@@]([H])(C2C=CC(O)=CC=2)C=C)=C(OC)C=1OC

Other Databases

METABOLOMICS ID
FLNC4ANS0001
PubChem CID
44257557

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 2
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 298.91
Topological Polar Surface Area 68.15
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 5
logP 3.44
Molar Refractivity 87.91

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Updated at
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