CHEBI:168735 - Monodemalonylmonardaein

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Monodemalonylmonardaein
ChEBI ID CHEBI:168735
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H39O20
Net Charge +1
Average Mass 827.720
Monoisotopic Mass 827.20292
InChI InChI=1S/C39H38O20/c40-19-6-1-17(2-7-19)3-10-29(45)53-15-26-31(47)34(50)36(52)39(59-26)57-25-13-22-23(55-37(25)18-4-8-20(41)9-5-18)11-21(42)12-24(22)56-38-35(51)33(49)32(48)27(58-38)16-54-30(46)14-28(43)44/h1-13,26-27,31-36,38-39,47-52H,14-16H2,(H3-,40,41,42,43,44,45)/p+1/t26?,27?,31-,32+,33-,34?,35?,36?,38+,39+/m0/s1
InChIKey SVWGZAOFZPHNJL-WGFRBSFMSA-O
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=CC(O[C@@H]4OC([C@H](O)C(O)C4O)COC(=O)/C=C/C5=CC=C(O)C=C5)=C([O+]=C3C=C(O)C2)C6=CC=C(O)C=C6)COC(=O)CC(O)=O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Monodemalonylmonardaein (CHEBI:168735) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
3-oxo-3-[[(3S,4S,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
Manual Xrefs Databases
24842096 ChemSpider
LMPK12010049 LIPID MAPS
View more database links