Structure Database (LMSD)

Common Name
Euphorbianin
Systematic Name
Synonyms
  • Quercetin 3-(6''-acetylglucosyl)-(1->3)-galactoside
LM ID
LMPK12112261
Formula
C29H32O18
Exact Mass
Calculate m/z
668.158871
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)
XFLPOXHBWOHPNX-UMYSOPDSSA-N
InChi (Click to copy)
InChI=1S/C29H32O18/c1-9(31)42-8-17-19(36)22(39)23(40)28(45-17)46-26-20(37)16(7-30)44-29(24(26)41)47-27-21(38)18-14(35)5-11(32)6-15(18)43-25(27)10-2-3-12(33)13(34)4-10/h2-6,16-17,19-20,22-24,26,28-30,32-37,39-41H,7-8H2,1H3/t16-,17-,19-,20+,22+,23-,24-,26+,28+,29+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)C)O3)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0108
PubChem CID
102273880

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 550.22
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 2.19
Molar Refractivity 157.36

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Created at
-
Updated at
9th Jan 2022