Structure Database (LMSD)

Common Name
Veronicafolin 3-glucosyl-(1->3)-galactoside
Systematic Name
Synonyms
  • Quercetagetin 6,7,3'-trimethyl ether 3-glucosyl-(1->3)-galactoside
LM ID
LMPK12112972
Formula
C30H36O18
Exact Mass
Calculate m/z
684.19017
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)
IBJYUBBWXDGEMB-CURLGCOQSA-N
InChi (Click to copy)
InChI=1S/C30H36O18/c1-41-12-6-10(4-5-11(12)33)25-28(21(37)17-13(44-25)7-14(42-2)26(43-3)20(17)36)48-30-24(40)27(19(35)16(9-32)46-30)47-29-23(39)22(38)18(34)15(8-31)45-29/h4-7,15-16,18-19,22-24,27,29-36,38-40H,8-9H2,1-3H3/t15-,16-,18-,19+,22+,23-,24-,27+,29+,30+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=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](CO)O3)[C@@H](O)[C@@H](CO)O2)C(=O)C2C(O)=C(OC)C(OC)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FECGS0068
PubChem CID
44259862

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 570.16
Topological Polar Surface Area 281.03
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 2.23
Molar Refractivity 164.14

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Created at
-
Updated at
13th Dec 2021