Structure Database (LMSD)

Common Name
Syringetin 3-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12112495
Formula
C23H22O14
Exact Mass
Calculate m/z
522.10096
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)
DIWWVZPWHQBEMJ-USFRMQJTSA-N
InChi (Click to copy)
InChI=1S/C23H22O14/c1-33-11-3-7(4-12(34-2)14(11)26)19-20(15(27)13-9(25)5-8(24)6-10(13)35-19)36-23-18(30)16(28)17(29)21(37-23)22(31)32/h3-6,16-18,21,23-26,28-30H,1-2H3,(H,31,32)/t16-,17-,18+,21-,23+/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAIGS0003
PubChem CID
102039025

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

Admin

Created at
-
Updated at
2nd Nov 2021