Structure Database (LMSD)

Common Name
Myricetin 3-rutinoside-7-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112426
Formula
C33H40O22
Exact Mass
Calculate m/z
788.20113
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)
DTSVAGTXAHLUAU-QVZRFRNPSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c1-8-18(38)23(43)26(46)31(50-8)49-7-16-21(41)25(45)28(48)33(54-16)55-30-22(42)17-11(35)4-10(51-32-27(47)24(44)20(40)15(6-34)53-32)5-14(17)52-29(30)9-2-12(36)19(39)13(37)3-9/h2-5,8,15-16,18,20-21,23-28,31-41,43-48H,6-7H2,1H3/t8-,15+,16+,18-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=C(O)C=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGL0008
PubChem CID
44259432

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 644.86
Topological Polar Surface Area 375.02
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 22
logP 1.26
Molar Refractivity 183.36

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Created at
-
Updated at
24th Sep 2021