Structure Database (LMSD)

Common Name
Myricetin 3-rhamnosyl-(1->3)-glucosyl-(1->6)-glucoside
Systematic Name
Synonyms
LM ID
LMPK12112425
Formula
C33H40O22
Exact Mass
Calculate m/z
788.20113
Status
Curated
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)
PAOITJREVLGEBC-PAWUGHMVSA-N
InChi (Click to copy)
InChI=1S/C33H40O22/c1-8-18(39)23(44)25(46)32(50-8)54-29-21(42)15(6-34)52-31(27(29)48)49-7-16-20(41)24(45)26(47)33(53-16)55-30-22(43)17-11(36)4-10(35)5-14(17)51-28(30)9-2-12(37)19(40)13(38)3-9/h2-5,8,15-16,18,20-21,23-27,29,31-42,44-48H,6-7H2,1H3/t8-,15+,16+,18-,20+,21+,23+,24-,25+,26+,27+,29-,31+,32-,33-/m0/s1
SMILES (Click to copy)
C1(O)=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]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](O)[C@@H](CO)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FAGGL0007
PubChem CID
44259431

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 1.61
Molar Refractivity 183.26

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Created at
-
Updated at
4th Jan 2022