Structure Database (LMSD)

Common Name
Luteolin 7-glucosyl-(1->6)-(4'''-caffeoylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110716
Formula
C36H36O19
Exact Mass
Calculate m/z
772.185085
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)
PREKJVTWKHSPSU-SPDAVFANSA-N
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-25-29(45)30(46)32(48)35(53-25)50-13-26-34(55-27(44)6-2-14-1-4-17(38)19(40)7-14)31(47)33(49)36(54-26)51-16-9-21(42)28-22(43)11-23(52-24(28)10-16)15-3-5-18(39)20(41)8-15/h1-11,25-26,29-42,45-49H,12-13H2/b6-2+/t25-,26-,29-,30+,31-,32-,33-,34-,35-,36-/m1/s1
SMILES (Click to copy)
C1C=C(O)C(O)=CC=1C1=CC(=O)C2C(O)=CC(O[C@H]3[C@H](O)[C@@H](O)[C@H](OC(/C=C/C4C=C(O)C(O)=CC=4)=O)[C@@H](CO[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)O3)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FACGS0082
PubChem CID
44258140

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 646.29
Topological Polar Surface Area 320.10
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 19
logP 3.59
Molar Refractivity 188.83

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Created at
-
Updated at
4th Jan 2022