Structure Database (LMSD)

Common Name
Tricetin 7,3'-diglucuronide
Systematic Name
Synonyms
LM ID
LMPK12110842
Formula
C27H26O19
Exact Mass
Calculate m/z
654.106835
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)
UGZWTXLNQDTBED-MWBUVXCNSA-N
InChi (Click to copy)
InChI=1S/C27H26O19/c28-8-3-7(42-26-20(36)16(32)18(34)22(45-26)24(38)39)4-12-14(8)9(29)5-11(43-12)6-1-10(30)15(31)13(2-6)44-27-21(37)17(33)19(35)23(46-27)25(40)41/h1-5,16-23,26-28,30-37H,(H,38,39)(H,40,41)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)=CC2OC(C3C=C(O)C(O)=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAGGS0004
PubChem CID
102402321

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 521.77
Topological Polar Surface Area 327.94
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 0.88
Molar Refractivity 148.03

Admin

Created at
-
Updated at
3rd Nov 2021