Structure Database (LMSD)

Common Name
Hispidulin 7-sulfate
Systematic Name
Synonyms
LM ID
LMPK12111171
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)
WONZXVKRFAHSAK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O9S/c1-23-16-13(25-26(20,21)22)7-12-14(15(16)19)10(18)6-11(24-12)8-2-4-9(17)5-3-8/h2-7,17,19H,1H3,(H,20,21,22)
SMILES (Click to copy)
C12C=C(OS(O)(=O)=O)C(OC)=C(O)C=1C(=O)C=C(C1C=CC(O)=CC=1)O2

Other Databases

CHEBI ID
185482
METABOLOMICS ID
FL3FEANSS001
PubChem CID
13831736

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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