Structure Database (LMSD)

OH O HO O HO HO OH OH OH O O O O HO HO O OH
Common Name
Vitexin 7-O-glucoside 2''-p-coumarate
Systematic Name
Synonyms
LM ID
LMPK12110303
Formula
C36H36O17
Exact Mass
Calculate m/z
740.195255
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)
PXNSTKATGVBLJY-CFJGZJDKSA-N
InChi (Click to copy)
InChI=1S/C36H36O17/c37-13-23-29(45)31(47)35(53-25(43)10-3-15-1-6-17(39)7-2-15)34(50-23)27-22(51-36-32(48)30(46)28(44)24(14-38)52-36)12-20(42)26-19(41)11-21(49-33(26)27)16-4-8-18(40)9-5-16/h1-12,23-24,28-32,34-40,42,44-48H,13-14H2/b10-3+/t23-,24-,28-,29-,30+,31+,32-,34+,35-,36-/m1/s1
SMILES (Click to copy)
C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(O)C2C(=O)C=C(C3C=CC(O)=CC=3)OC=21)(=O)/C=C/C1C=CC(O)=CC=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0018
PubChem CID
44257759

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 3.58
Molar Refractivity 185.07

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Created at
-
Updated at
15th Oct 2021