Structure Database (LMSD)

Common Name
Ombuin 3,3'-di-O-sulfate
Systematic Name
Synonyms
LM ID
LMPK12112654
Formula
C17H14O13S2
Exact Mass
Calculate m/z
489.987589
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)
UGCKOEITPKGHFI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H14O13S2/c1-26-9-6-10(18)14-13(7-9)28-16(17(15(14)19)30-32(23,24)25)8-3-4-11(27-2)12(5-8)29-31(20,21)22/h3-7,18H,1-2H3,(H,20,21,22)(H,23,24,25)
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OS(=O)(=O)O)C(OC)=CC=3)=C(OS(O)(=O)=O)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCENSS002
PubChem CID
44259627

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 363.05
Topological Polar Surface Area 196.10
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 13
logP 4.95
Molar Refractivity 106.96

Admin

Created at
-
Updated at
-