Structure Database (LMSD)

Common Name
Quercetin 3-(6''''-sinapylsophorotrioside)
Systematic Name
Synonyms
LM ID
LMPK12112154
Formula
C44H50O26
Exact Mass
Calculate m/z
994.259041
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)
XGPMZWIBBAEMRZ-LMMWVLHISA-N
InChi (Click to copy)
InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,40-,41-,42+,43+,44+/m1/s1
SMILES (Click to copy)
C(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=C(C3C=C(O)C(O)=CC=3)OC3C=C(O)C=C(O)C=3C2=O)O1)(/C=C/C1C=C(OC)C(O)=C(OC)C=1)=O

Other Databases

METABOLOMICS ID
FL5FACGL0069
PubChem CID
101930088

Calculated Physicochemical Properties

Heavy Atoms 70
Rings 7
Aromatic Rings 4
Rotatable Bonds 16
Van der Waals Molecular Volume 833.86
Topological Polar Surface Area 419.78
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 26
logP 3.15
Molar Refractivity 237.62

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Created at
-
Updated at
10th Dec 2021