Structure Database (LMSD)

Common Name
Isorhamnetin 3-O-beta-D-2'',3'',4''-triacetylglucopyranoside
Systematic Name
Synonyms
LM ID
LMPK12110595
Formula
C28H28O15
Exact Mass
Calculate m/z
604.142825
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)
IEPFJUWLUIZSOQ-DCLXZINWSA-N
InChi (Click to copy)
InChI=1S/C28H28O15/c1-11(30)38-24-20(10-29)42-28(27(40-13(3)32)26(24)39-12(2)31)43-25-22(36)21-17(35)8-15(33)9-19(21)41-23(25)14-5-6-16(34)18(7-14)37-4/h5-9,20,24,26-29,33-35H,10H2,1-4H3/t20-,24-,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1(O)C=C(O)C=C2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](OC(=O)C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CO)O3)C(=O)C=12

Other Databases

METABOLOMICS ID
FL5FADGL0041
PubChem CID
12096313

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 4
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 513.63
Topological Polar Surface Area 219.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 15
logP 4.09
Molar Refractivity 145.66

Admin

Created at
-
Updated at
28th Nov 2021