EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:6972 - monardaein

ChEBI IDCHEBI:6972
ChEBI Namemonardaein
Stars
DefinitionAn anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-β-D-glucopyranosyl group.
Last Modified7 November 2019
DownloadsMolfile
FormulaC42H41O23
Net Charge+1
Average Mass913.767
Monoisotopic Mass913.20331
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC(=O)O
InChIInChI=1S/C42H40O23/c43-20-6-1-18(2-7-20)3-10-31(50)58-16-27-34(53)35(54)37(56)41(63-27)62-26-13-23-24(60-39(26)19-4-8-21(44)9-5-19)11-22(45)12-25(23)61-42-38(57)36(55)40(65-33(52)15-30(48)49)28(64-42)17-59-32(51)14-29(46)47/h1-13,27-28,34-38,40-42,53-57H,14-17H2,(H4-,43,44,45,46,47,48,49,50)/p+1/t27-,28-,34-,35+,36-,37-,38-,40-,41-,42-/m1/s1
InChIKeyHOQNHEQPPFYHLF-QBMVVDGVSA-O
Species of MetaboliteComponentSourceComments
Salvia splendens (ncbitaxon:180675) flower (BTO:0000469) DOI (10.1016/S0040-4039(00)70662-9)
Salvia coccinea (ncbitaxon:260612) flower (BTO:0000469) PubMed (11809447)
Monarda didyma (ncbitaxon:39343) - DOI (10.1016/S0040-4039(00)98251-0)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
monardaein (CHEBI:6972) has functional parent pelargonidin (CHEBI:25863)
monardaein (CHEBI:6972) has role plant metabolite (CHEBI:76924)
monardaein (CHEBI:6972) is a anthocyanin cation (CHEBI:35218)
IUPAC Name 
7-hydroxy-2-(4-hydroxyphenyl)-3-({6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}oxy)chromenium-5-yl 4,6-bis-O-(carboxyacetyl)-β-D-glucopyranoside
Synonyms  Source
monardaeinKEGG COMPOUND
7-hydroxy-2-(4-hydroxyphenyl)-3-({6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-β-D-glucopyranosyl}oxy)-1-benzopyran-1-ium-5-yl 4,6-bis-O-(carboxyacetyl)-β-D-glucopyranosideIUPAC
3-O-(6-O-trans-p-coumaryl-β-D-glucopyranosyl)-5-O-(4,6-di-O-malonyl-β-D-glucopyranosyl)pelargonidinChEBI
Manual XrefsDatabases
C08723KEGG COMPOUND
C00006777KNApSAcK
FDB012423FooDB
LMPK12010052LIPID MAPS
HMDB0034147HMDB
Registry NumbersSources
CAS:73545-87-6KEGG COMPOUND
CAS:73545-87-6ChemIDplus
Citations