Structure database (LMSD)

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LM IDLMPK12112425
Common NameMyricetin 3-rhamnosyl-(1->3)-glucosyl-(1->6)-glucoside
Systematic Name-
Synonyms-
Exact Mass
788.2011 (neutral)    Calculate m/z:
FormulaC33H40O22
CategoryPolyketides [PK]
Main ClassFlavonoids [PK12]
Sub ClassFlavones and Flavonols [PK1211]
PubChem Compound ID (CID)44259431
METABOLOMICS IDFL5FAGGL0007
InChIKeyPAOITJREVLGEBC-GLMIXASGSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C33H40O22/c1-8-18(39)23(44)25(46)32(50-8)54-29-21(42)15(6-34)52-31(27(2
9)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,6-7H
2,1H3/t8?,15?,16?,18-,20+,21+,23-,24?,25?,26?,27?,29-,31+,32-,33-/m0/s1
SMILES-
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms55Rings6Aromatic Rings3Rotatable Bonds9
 van der Waals
Molecular Volume
644.86Topological Polar
Surface Area
375.02Hydrogen
Bond Donors
14Hydrogen
Bond Acceptors
22
 logP1.61Molar
Refractivity
183.26    
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