Structure Database (LMSD)

Common Name
Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside
Systematic Name
Synonyms
LM ID
LMPK12110271
Formula
C36H36O17
Exact Mass
Calculate m/z
740.195255
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)
RECLDAGWBWVMCW-FLVHHGMVSA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c37-13-23-28(43)32(47)35(53-36-33(48)31(46)29(44)24(52-36)14-49-25(42)10-3-15-1-6-17(38)7-2-15)34(51-23)27-20(41)12-22-26(30(27)45)19(40)11-21(50-22)16-4-8-18(39)9-5-16/h1-12,23-24,28-29,31-39,41,43-48H,13-14H2/b10-3+/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(=O)/C=C/C5C=CC(O)=CC=5)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAACS0081
PubChem CID
100952216

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 628.71
Topological Polar Surface Area 290.64
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 17
logP 3.93
Molar Refractivity 184.98

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Created at
-
Updated at
7th Oct 2021