Structure Database (LMSD)

HO O O HO HO OH HO O OH HO OH OH OH O O O OH OH O
Common Name
Isovitexin 7-O-galactoside-2''-O-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12110314
Formula
C33H40O19
Exact Mass
Calculate m/z
740.216385
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)
VSBVKAXEWZFVPV-JRHGLUKOSA-N
InChi (Click to copy)
InChI=1S/C33H40O19/c1-10-21(38)25(42)28(45)32(47-10)52-31-27(44)23(40)17(8-34)49-30(31)20-16(50-33-29(46)26(43)22(39)18(9-35)51-33)7-15-19(24(20)41)13(37)6-14(48-15)11-2-4-12(36)5-3-11/h2-7,10,17-18,21-23,25-36,38-46H,8-9H2,1H3/t10-,17+,18+,21-,22-,23+,25+,26-,27-,28+,29+,30-,31+,32-,33+/m0/s1
SMILES (Click to copy)
C[C@@H]1O[C@H]([C@@H]([C@@H]([C@H]1O)O)O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)C1C(=CC2OC(=CC(C=2C=1O)=O)C1=CC=C(C=C1)O)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0029
PubChem CID
44257770

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 618.49
Topological Polar Surface Area 325.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 1.90
Molar Refractivity 177.84

Admin

Created at
-
Updated at
7th Oct 2021