Structure Database (LMSD)

Common Name
Gossypetin 7,8-dimethyl ether 3,3'-disulfate
Systematic Name
Synonyms
LM ID
LMPK12113268
Formula
C17H14O14S2
Exact Mass
Calculate m/z
505.982504
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)
SZBZAAQLURKCJZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O14S2/c1-27-11-6-9(19)12-13(20)17(31-33(24,25)26)14(29-16(12)15(11)28-2)7-3-4-8(18)10(5-7)30-32(21,22)23/h3-6,18-19H,1-2H3,(H,21,22,23)(H,24,25,26)
SMILES (Click to copy)
C1(OC)=C(OC)C2OC(C3C=C(OS(=O)(O)=O)C(O)=CC=3)=C(OS(=O)(=O)O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCNSS002
PubChem CID
15232042

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 371.84
Topological Polar Surface Area 216.33
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 4.65
Molar Refractivity 108.63

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Updated at
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