Structure Database (LMSD)

Common Name
Mikanin 3-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112884
Formula
C18H16O10S
Exact Mass
Calculate m/z
424.046421
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]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
OABRFHRMBBMSFM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H16O10S/c1-24-10-6-4-9(5-7-10)16-18(28-29(21,22)23)15(20)13-11(27-16)8-12(25-2)17(26-3)14(13)19/h4-8,19H,1-3H3,(H,21,22,23)
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FEANSS004
PubChem CID
14630674

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 335.47
Topological Polar Surface Area 141.73
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 10
logP 4.52
Molar Refractivity 101.43

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Updated at
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