Structure Database (LMSD)

Common Name
Isoscutellarein 4'-methyl ether 8-(2'',4''-disulfatoglucuronide)
Systematic Name
Synonyms
LM ID
LMPK12111360
Formula
C22H20O18S2
Exact Mass
Calculate m/z
636.009114
Status
Active
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)
MANWEJPUTNQLGH-CPSAJTAXSA-N
InChi (Click to copy)
InChI=1S/C22H20O18S2/c1-35-9-4-2-8(3-5-9)13-7-11(24)14-10(23)6-12(25)16(17(14)36-13)37-22-19(40-42(32,33)34)15(26)18(39-41(29,30)31)20(38-22)21(27)28/h2-7,15,18-20,22-23,25-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t15-,18-,19+,20-,22+/m0/s1
SMILES (Click to copy)
C1(O)C(O[C@H]2[C@H](OS(O)(=O)=O)[C@@H](O)[C@H](OS(O)(=O)=O)[C@@H](C(=O)O)O2)=C2OC(C3C=CC(OC)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FFAGSS005
PubChem CID
5318670

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 4
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 478.50
Topological Polar Surface Area 285.16
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 18
logP 4.64
Molar Refractivity 136.06

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Created at
-
Updated at
4th Nov 2021