Structure Database (LMSD)

Common Name
6-Hydroxyluteoin-7-(6'''-p-coumarylsophoroside)
Systematic Name
Synonyms
LM ID
LMPK12111194
Formula
Exact Mass
Calculate m/z
772.185085
Status
Curated

Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
WGFOYPJYVNYXOJ-HZOQOSQISA-N
InChi (Click to copy)
InChI=1S/C36H36O19/c37-12-23-28(44)32(48)34(55-35-33(49)31(47)29(45)24(54-35)13-50-25(42)8-3-14-1-5-16(38)6-2-14)36(53-23)52-22-11-21-26(30(46)27(22)43)19(41)10-20(51-21)15-4-7-17(39)18(40)9-15/h1-11,23-24,28-29,31-40,43-49H,12-13H2/b8-3+/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=CC(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
PubChem CID

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
10th Dec 2021