Structure Database (LMSD)

Common Name
Tricetin 3',5'-diglucoside
Systematic Name
Synonyms
LM ID
LMPK12110843
Formula
C27H30O17
Exact Mass
Calculate m/z
626.148305
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)
FGXPFHJCXGTOKL-UMUUNPGWSA-N
InChi (Click to copy)
InChI=1S/C27H30O17/c28-6-16-20(34)22(36)24(38)26(43-16)41-14-1-8(12-5-11(32)18-10(31)3-9(30)4-13(18)40-12)2-15(19(14)33)42-27-25(39)23(37)21(35)17(7-29)44-27/h1-5,16-17,20-31,33-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAGGS0005
PubChem CID
102154331

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 509.47
Topological Polar Surface Area 293.80
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 17
logP 1.27
Molar Refractivity 147.91

Admin

Created at
-
Updated at
1st Dec 2021