Structure Database (LMSD)

Common Name
Isovitexin 2''-O-(6'''-(E)-p-coumaroyl)glucoside 4'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110329
Formula
C42H46O22
Exact Mass
Calculate m/z
902.24808
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)
QYVCMCHTBHFWCZ-RGXJHXSYSA-N
InChi (Click to copy)
InChI=1S/C42H46O22/c43-13-24-31(50)36(55)40(64-42-38(57)35(54)32(51)26(63-42)15-58-27(48)10-3-16-1-6-18(45)7-2-16)39(61-24)29-21(47)12-23-28(33(29)52)20(46)11-22(60-23)17-4-8-19(9-5-17)59-41-37(56)34(53)30(49)25(14-44)62-41/h1-12,24-26,30-32,34-45,47,49-57H,13-15H2/b10-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,39+,40-,41-,42+/m1/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)[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
FL3FAADS0046
PubChem CID
102587838

Calculated Physicochemical Properties

Heavy Atoms 64
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 764.10
Topological Polar Surface Area 371.86
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 3.12
Molar Refractivity 220.76

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Created at
-
Updated at
7th Oct 2021