Structure Database (LMSD)

Common Name
Isovitexin 2''-O-(6'''-(E)-feruloyl)glucoside 4'-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110330
Formula
C43H48O23
Exact Mass
Calculate m/z
932.258645
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)
NKQNBGQKLCZRCJ-DWUJRBQCSA-N
InChi (Click to copy)
InChI=1S/C43H48O23/c1-59-23-10-16(2-8-19(23)46)3-9-28(49)60-15-27-33(52)36(55)39(58)43(65-27)66-41-37(56)32(51)25(13-44)63-40(41)30-21(48)12-24-29(34(30)53)20(47)11-22(62-24)17-4-6-18(7-5-17)61-42-38(57)35(54)31(50)26(14-45)64-42/h2-12,25-27,31-33,35-46,48,50-58H,13-15H2,1H3/b9-3+/t25-,26-,27-,31-,32-,33-,35+,36+,37+,38-,39-,40+,41-,42-,43+/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)=C(OC)C=5)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAADS0047
PubChem CID
102587839

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 14
Van der Waals Molecular Volume 790.19
Topological Polar Surface Area 381.09
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 23
logP 3.13
Molar Refractivity 227.31

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Created at
-
Updated at
7th Oct 2021