Structure Database (LMSD)

Common Name
Isovitexin 7-O-(6'''-caffeoyl)-beta-D-glucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12110326
Formula
C36H36O18
Exact Mass
Calculate m/z
756.19017
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)
DPXQMYRXAMWBGO-AMVARPIISA-N
InChi (Click to copy)
InChI=1S/C36H36O18/c37-12-23-28(43)31(46)33(48)35(52-23)27-22(11-21-26(30(27)45)19(41)10-20(51-21)15-3-5-16(38)6-4-15)53-36-34(49)32(47)29(44)24(54-36)13-50-25(42)8-2-14-1-7-17(39)18(40)9-14/h1-11,23-24,28-29,31-40,43-49H,12-13H2/b8-2+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAADS0043
PubChem CID
44257782

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 637.50
Topological Polar Surface Area 310.87
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 3.29
Molar Refractivity 186.74

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Created at
-
Updated at
7th Oct 2021