Structure Database (LMSD)

Common Name
Gossypetin 3-glucuronide-8-glucoside
Systematic Name
Synonyms
LM ID
LMPK12113200
Formula
C27H28O19
Exact Mass
Calculate m/z
656.122485
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)
OQGHLKIINJRWAG-JQHPUGQPSA-N
InChi (Click to copy)
InChI=1S/C27H28O19/c28-5-11-13(33)15(35)18(38)26(42-11)44-21-10(32)4-9(31)12-14(34)23(20(43-22(12)21)6-1-2-7(29)8(30)3-6)45-27-19(39)16(36)17(37)24(46-27)25(40)41/h1-4,11,13,15-19,24,26-33,35-39H,5H2,(H,40,41)/t11-,13-,15+,16+,17+,18-,19-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FFCGS0007
PubChem CID
13964103

Calculated Physicochemical Properties

Heavy Atoms 46
Rings 5
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 524.41
Topological Polar Surface Area 331.10
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 19
logP 0.78
Molar Refractivity 149.64

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Created at
-
Updated at
19th Oct 2021