Structure Database (LMSD)

Common Name
8-Hydroxyluteolin 4'-methyl ether 8-glucoside-3'-sulfate
Systematic Name
Synonyms
LM ID
LMPK12111394
Formula
C22H22O15S
Exact Mass
Calculate m/z
558.067946
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)
HUTZNOYDOCPVOR-LNBCOLIQSA-N
InChi (Click to copy)
InChI=1S/C22H22O15S/c1-33-12-3-2-8(4-14(12)37-38(30,31)32)13-6-10(25)16-9(24)5-11(26)20(21(16)34-13)36-22-19(29)18(28)17(27)15(7-23)35-22/h2-6,15,17-19,22-24,26-29H,7H2,1H3,(H,30,31,32)/t15-,17-,18+,19-,22+/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(OS(=O)(O)=O)C(OC)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FFCGSS002
PubChem CID
44258612

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 436.26
Topological Polar Surface Area 244.95
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 3.11
Molar Refractivity 127.44

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Created at
-
Updated at
25th Dec 2021