Structure Database (LMSD)

Common Name
Hispidulin 4'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12111172
Formula
C16H12O9S
Exact Mass
Calculate m/z
380.020207
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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)
YGPUEGZSDQVYKY-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O9S/c1-23-16-11(18)7-13-14(15(16)19)10(17)6-12(24-13)8-2-4-9(5-3-8)25-26(20,21)22/h2-7,18-19H,1H3,(H,20,21,22)
SMILES (Click to copy)
C12C=C(O)C(OC)=C(O)C=1C(=O)C=C(C1C=CC(OS(O)(=O)=O)=CC=1)O2

Other Databases

METABOLOMICS ID
FL3FEANSS002
PubChem CID
13845905

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 292.08
Topological Polar Surface Area 143.50
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 4.21
Molar Refractivity 89.99

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Updated at
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