Structure Database (LMSD)

Common Name
Tricin 5,7-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12110867
Formula
C29H34O17
Exact Mass
Calculate m/z
654.179605
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)
ASNUYQNGYXYHDT-XIQYCDJXSA-N
InChi (Click to copy)
InChI=1S/C29H34O17/c1-40-16-3-10(4-17(41-2)21(16)33)13-7-12(32)20-14(43-13)5-11(42-28-26(38)24(36)22(34)18(8-30)45-28)6-15(20)44-29-27(39)25(37)23(35)19(9-31)46-29/h3-7,18-19,22-31,33-39H,8-9H2,1-2H3/t18-,19-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(OC)C(O)=C(OC)C=3)=CC(=O)C=2C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=C1

Other Databases

METABOLOMICS ID
FL3FAIGS0009
PubChem CID
102402421

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 544.07
Topological Polar Surface Area 271.80
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 17
logP 1.87
Molar Refractivity 157.69

Admin

Created at
-
Updated at
29th Nov 2021