Structure Database (LMSD)

Common Name
Myricetin 3-(3'''-6'''-diacetylglucosyl)-(1->4)-(2'',3''-diacetylrhamnoside)
Systematic Name
Synonyms
LM ID
LMPK12112468
Formula
C35H38O21
Exact Mass
Calculate m/z
794.190565
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)
GZHXLFUJGJNXIY-YZKLRBMRSA-N
InChi (Click to copy)
InChI=1S/C35H38O21/c1-11-28(55-34-27(47)30(50-13(3)37)25(45)22(54-34)10-48-12(2)36)32(51-14(4)38)33(52-15(5)39)35(49-11)56-31-26(46)23-18(41)8-17(40)9-21(23)53-29(31)16-6-19(42)24(44)20(43)7-16/h6-9,11,22,25,27-28,30,32-35,40-45,47H,10H2,1-5H3/t11-,22+,25+,27+,28-,30-,32+,33+,34-,35-/m0/s1
SMILES (Click to copy)
C1C(O)=C(O)C(O)=CC=1C1=C(O[C@H]2[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](O[C@H]3[C@H](O)[C@@H](OC(=O)C)[C@H](O)[C@@H](COC(=O)C)O3)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL5FAGGS0036
PubChem CID
44259473

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 5
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 672.47
Topological Polar Surface Area 318.08
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 21
logP 4.35
Molar Refractivity 185.77

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Created at
-
Updated at
3rd Jan 2022