Structure Database (LMSD)

Common Name
Quercetin 3-(6''-malonylglucoside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112150
Formula
C30H32O19
Exact Mass
Calculate m/z
696.153785
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)
BVUAPFPPYOQLKK-DAXBOROLSA-N
InChi (Click to copy)
InChI=1S/C30H32O19/c1-9-20(37)23(40)25(42)29(45-9)46-11-5-14(33)19-15(6-11)47-27(10-2-3-12(31)13(32)4-10)28(22(19)39)49-30-26(43)24(41)21(38)16(48-30)8-44-18(36)7-17(34)35/h2-6,9,16,20-21,23-26,29-33,37-38,40-43H,7-8H2,1H3,(H,34,35)/t9-,16+,20-,21+,23+,24-,25+,26+,29-,30-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[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](O)[C@H](O)[C@@H](COC(CC(O)=O)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGL0065
PubChem CID
135397921

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 5
Aromatic Rings 3
Rotatable Bonds 10
Van der Waals Molecular Volume 573.67
Topological Polar Surface Area 316.94
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 2.04
Molar Refractivity 162.14

Admin

Created at
-
Updated at
3rd Jan 2022