Structure Database (LMSD)

Common Name
(S)-5,3'-Dihydroxy-2,4-dimethoxydalbergiquinol
Systematic Name
Synonyms
LM ID
LMPK12100066
Formula
C17H18O4
Exact Mass
Calculate m/z
286.12051
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)
QPMNRZAZYQAWCN-ZDUSSCGKSA-N
InChi (Click to copy)
InChI=1S/C17H18O4/c1-4-13(11-6-5-7-12(18)8-11)14-9-15(19)17(21-3)10-16(14)20-2/h4-10,13,18-19H,1H2,2-3H3/t13-/m0/s1
SMILES (Click to copy)
C1(OC)C(O)=CC([C@]([H])(C2C=C(O)C=CC=2)C=C)=C(OC)C=1

Other Databases

METABOLOMICS ID
FLNC29NS0001
PubChem CID
44257554

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

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Updated at
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