Structure Database (LMSD)

Common Name
(S)-4,4'-Dimethoxydalbergione
Systematic Name
Synonyms
LM ID
LMPK12100074
Formula
C17H16O4
Exact Mass
Calculate m/z
284.10486
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)
FSNITHOUQGJHTR-ZDUSSCGKSA-N
InChi (Click to copy)
InChI=1S/C17H16O4/c1-4-13(11-5-7-12(20-2)8-6-11)14-9-16(19)17(21-3)10-15(14)18/h4-10,13H,1H2,2-3H3/t13-/m0/s1
SMILES (Click to copy)
C1(OC)C(=O)C=C([C@]([H])(C2C=CC(OC)=CC=2)C=C)C(=O)C=1

Other Databases

METABOLOMICS ID
FLND2ANS0002
PubChem CID
174861

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 2
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 281.08
Topological Polar Surface Area 52.60
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 4
logP 2.57
Molar Refractivity 79.12

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Updated at
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