Structure Database (LMSD)

HO O O OH OH O HO OH OH OH O HO OH O O HO HO HO O
Common Name
Isovitexin 4'-O-glucoside 2''-O-arabinoside
Systematic Name
Synonyms
  • Vaccarin
LM ID
LMPK12110321
Formula
C32H38O19
Exact Mass
Calculate m/z
726.200735
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
GYIKGLVKALOGDP-HLEFUGOVSA-N
InChi (Click to copy)
InChI=1S/C32H38O19/c33-7-17-23(40)26(43)30(51-31-27(44)21(38)14(37)9-46-31)29(49-17)20-13(36)6-16-19(24(20)41)12(35)5-15(48-16)10-1-3-11(4-2-10)47-32-28(45)25(42)22(39)18(8-34)50-32/h1-6,14,17-18,21-23,25-34,36-45H,7-9H2/t14-,17+,18+,21-,22+,23+,25-,26-,27+,28+,29-,30+,31-,32+/m0/s1
SMILES (Click to copy)
C1(C2C=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

Other Databases

CHEBI ID
189449
METABOLOMICS ID
FL3FAADS0037
PubChem CID
71307582

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 601.19
Topological Polar Surface Area 325.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 1.51
Molar Refractivity 173.23

Admin

Created at
-
Updated at
7th Oct 2021