Structure Database (LMSD)

Common Name
Rhamnetin 3'-glucuronide-3,5,4'-trisulfate
Systematic Name
Synonyms
LM ID
LMPK12112623
Formula
C22H20O22S3
Exact Mass
Calculate m/z
731.960846
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)
BDLZZWXHVPQDMW-NTKSAMNMSA-N
InChi (Click to copy)
InChI=1S/C22H20O22S3/c1-38-8-5-11-13(12(6-8)43-46(32,33)34)14(23)19(44-47(35,36)37)18(39-11)7-2-3-9(42-45(29,30)31)10(4-7)40-22-17(26)15(24)16(25)20(41-22)21(27)28/h2-6,15-17,20,22,24-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t15-,16-,17+,20-,22+/m0/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O4)C(OS(=O)(=O)O)=CC=3)=C(OS(=O)(=O)O)C(=O)C=2C(OS(=O)(=O)O)=C1

Other Databases

METABOLOMICS ID
FL5FCCGSS001
PubChem CID
44259602

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 4
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 532.17
Topological Polar Surface Area 348.76
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 22
logP 4.37
Molar Refractivity 148.34

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Created at
-
Updated at
22nd Nov 2021