Structure Database (LMSD)

Common Name
Quercetin 3-rhamninoside
Systematic Name
Synonyms
LM ID
LMPK12112056
Formula
C33H40O20
Exact Mass
Calculate m/z
756.2113
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
MNIDWWPXTZZMMY-WCXZTFTOSA-N
InChi (Click to copy)
InChI=1S/C33H40O20/c1-9-19(38)23(42)25(44)32(49-9)52-29-20(39)10(2)48-31(27(29)46)47-8-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-15(37)6-12(34)7-16(18)50-28(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,29,31-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGA0016
PubChem CID
101656152

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 627.28
Topological Polar Surface Area 334.56
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 2.65
Molar Refractivity 179.70

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Created at
-
Updated at
4th Jan 2022