Structure Database (LMSD)

Common Name
Quercetin 3-(6''-caffeoylsophoroside)
Systematic Name
Synonyms
LM ID
LMPK12110575
Formula
C36H36O20
Exact Mass
Calculate m/z
788.18
Status
Active
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)
MNQXYDTZVQQBJH-NRZHIGSDSA-N
InChi (Click to copy)
InChI=1S/C36H36O20/c37-11-22-26(45)29(48)31(50)35(53-22)56-34-30(49)27(46)23(12-51-24(44)6-2-13-1-4-16(39)18(41)7-13)54-36(34)55-33-28(47)25-20(43)9-15(38)10-21(25)52-32(33)14-3-5-17(40)19(42)8-14/h1-10,22-23,26-27,29-31,34-43,45-46,48-50H,11-12H2/b6-2+/t22-,23-,26-,27-,29+,30+,31-,34-,35+,36+/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=C(O)C=3)=O)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FACGS0105
PubChem CID
102019475

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 655.08
Topological Polar Surface Area 340.33
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 20
logP 3.29
Molar Refractivity 190.49

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Created at
-
Updated at
10th Dec 2021