Structure Database (LMSD)

Common Name
Quercetin 3-(6''-(E)-sinapoylsophoroside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112272
Formula
C44H50O25
Exact Mass
Calculate m/z
978.264125
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)
RWOROKYFJDCRSX-FPBSZJKYSA-N
InChi (Click to copy)
InChI=1S/C44H50O25/c1-15-29(50)34(55)37(58)42(63-15)64-18-11-21(48)28-22(12-18)65-39(17-5-6-19(46)20(47)10-17)40(33(28)54)68-44-41(36(57)31(52)25(13-45)66-44)69-43-38(59)35(56)32(53)26(67-43)14-62-27(49)7-4-16-8-23(60-2)30(51)24(9-16)61-3/h4-12,15,25-26,29,31-32,34-38,41-48,50-53,55-59H,13-14H2,1-3H3/b7-4+/t15-,25+,26+,29-,31+,32+,34+,35-,36-,37+,38+,41+,42-,43-,44-/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]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C5C=C(OC)C(O)=C(OC)C=5)=O)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0119
PubChem CID
72193045

Calculated Physicochemical Properties

Heavy Atoms 69
Rings 7
Aromatic Rings 4
Rotatable Bonds 15
Van der Waals Molecular Volume 825.07
Topological Polar Surface Area 399.55
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 25
logP 3.54
Molar Refractivity 235.81

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Created at
-
Updated at
10th Dec 2021