Structure Database (LMSD)

Common Name
Patuletin 3,7-bis(3-acetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112949
Formula
C32H36O18
Exact Mass
Calculate m/z
708.19017
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)
SASUJDCJYTVPMQ-ZRKLRDIASA-N
InChi (Click to copy)
InChI=1S/C32H36O18/c1-10-20(37)28(46-12(3)33)24(41)31(44-10)49-18-9-17-19(22(39)27(18)43-5)23(40)30(26(48-17)14-6-7-15(35)16(36)8-14)50-32-25(42)29(47-13(4)34)21(38)11(2)45-32/h6-11,20-21,24-25,28-29,31-32,35-39,41-42H,1-5H3/t10-,11-,20-,21-,24+,25+,28+,29+,31-,32-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](OC(=O)C)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](C)O3)C(=O)C=2C(O)=C1OC

Other Databases

METABOLOMICS ID
FL5FECGS0045
PubChem CID
102081139

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 599.48
Topological Polar Surface Area 274.71
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 18
logP 3.90
Molar Refractivity 169.76

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Created at
-
Updated at
21st Dec 2021