Structure Database (LMSD)

Common Name
Isovitexin 4',2''-di-O-glucoside
Systematic Name
Synonyms
LM ID
LMPK12110315
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
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)
ZMKFRCAKYUJGFQ-QPCXLFDESA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c34-7-16-23(41)27(45)31(53-33-29(47)26(44)22(40)18(9-36)52-33)30(50-16)20-13(38)6-15-19(24(20)42)12(37)5-14(49-15)10-1-3-11(4-2-10)48-32-28(46)25(43)21(39)17(8-35)51-32/h1-6,16-18,21-23,25-36,38-47H,7-9H2/t16-,17-,18-,21-,22-,23-,25+,26+,27+,28-,29-,30+,31-,32-,33+/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](CO)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FAADS0030
PubChem CID
44257771

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 345.56
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 20
logP 1.15
Molar Refractivity 179.74

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Created at
-
Updated at
7th Oct 2021