Structure Database (LMSD)

Common Name
Hispidulin 7,4'-disulfate
Systematic Name
Synonyms
LM ID
LMPK12111173
Formula
C16H12O12S2
Exact Mass
Calculate m/z
459.977024
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)
KSFQKQXOBCTINQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O12S2/c1-25-16-13(28-30(22,23)24)7-12-14(15(16)18)10(17)6-11(26-12)8-2-4-9(5-3-8)27-29(19,20)21/h2-7,18H,1H3,(H,19,20,21)(H,22,23,24)
SMILES (Click to copy)
C12C=C(OS(O)(=O)=O)C(OC)=C(O)C=1C(=O)C=C(C1C=CC(OS(O)(=O)=O)=CC=1)O2

Other Databases

METABOLOMICS ID
FL3FEANSS003
PubChem CID
13845925

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 336.96
Topological Polar Surface Area 186.87
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 12
logP 4.94
Molar Refractivity 100.41

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Updated at
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