Structure Database (LMSD)

Common Name
Obtusaquinol
Systematic Name
Synonyms
  • (R,S)-2,5-Dihydroxy-4-methoxydalbergiquinol
LM ID
LMPK12100067
Formula
C16H16O3
Exact Mass
Calculate m/z
256.109945
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
OUERCVVUXKKXCW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H16O3/c1-3-12(11-7-5-4-6-8-11)13-9-15(18)16(19-2)10-14(13)17/h3-10,12,17-18H,1H2,2H3
SMILES (Click to copy)
C1(OC)C(O)=CC(C(C2C=CC=CC=2)C=C)=C(O)C=1

Other Databases

METABOLOMICS ID
FLNC29NS0002
PubChem CID
10467594

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 246.73
Topological Polar Surface Area 49.69
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 3.42
Molar Refractivity 74.81

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