Structure Database (LMSD)

Common Name
Tamarixetin 5-glucoside-7-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110602
Formula
C28H30O18
Exact Mass
Calculate m/z
654.14322
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

Biological Context

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
JQPZSQYKXDAZDQ-ZFUZCUQGSA-N
InChi (Click to copy)
InChI=1S/C28H30O18/c1-41-11-3-2-8(4-10(11)30)24-20(35)17(32)15-12(43-24)5-9(42-27-23(38)19(34)21(36)25(46-27)26(39)40)6-13(15)44-28-22(37)18(33)16(31)14(7-29)45-28/h2-6,14,16,18-19,21-23,25,27-31,33-38H,7H2,1H3,(H,39,40)/t14-,16-,18+,19+,21+,22-,23-,25+,27-,28-/m1/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(OC)=CC=3)=C(O)C(=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
FL5FAEGS0003
PubChem CID
102402334

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 532.92
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 1.38
Molar Refractivity 152.86

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Created at
-
Updated at
4th Nov 2021