Structure Database (LMSD)

Common Name
Spinatoside
Systematic Name
Axillarin 4'-glucuronide
Synonyms
LM ID
LMPK12112918
Formula
C23H22O14
Exact Mass
Calculate m/z
522.10096
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)
YIDAQAJEKNRLJS-QJAHINBCSA-N
InChi (Click to copy)
InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)=CC=3)=C(OC)C(=O)C=2C(O)=C1OC

Other Databases

CHEBI ID
169144
METABOLOMICS ID
FL5FECGS0014
PubChem CID
21722022

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 6
Van der Waals Molecular Volume 423.62
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.20
Molar Refractivity 123.63

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Created at
-
Updated at
21st Dec 2021