Structure Database (LMSD)

Common Name
6-Hydroxyluteoin-7-(6'''-caffeylsophoroside)
Systematic Name
Synonyms
LM ID
LMPK12111195
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)
QPYDCJVVRNLLMG-NKOVFKCUSA-N
InChi (Click to copy)
InChI=1S/C36H36O20/c37-11-23-28(45)32(49)34(56-35-33(50)31(48)29(46)24(55-35)12-51-25(43)6-2-13-1-4-15(38)17(40)7-13)36(54-23)53-22-10-21-26(30(47)27(22)44)19(42)9-20(52-21)14-3-5-16(39)18(41)8-14/h1-10,23-24,28-29,31-41,44-50H,11-12H2/b6-2+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=C(O)C(O)=CC=4)=O)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=CC(=O)C=2C(O)=C1O

Other Databases

METABOLOMICS ID
FL3FECGS0022
PubChem CID
44258494

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