CHEBI:6972 - monardaein

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ChEBI Name monardaein
ChEBI ID CHEBI:6972
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C42H41O23
Net Charge +1
Average Mass 913.766
Monoisotopic Mass 913.20331
InChI InChI=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
InChIKey HOQNHEQPPFYHLF-QBMVVDGVSA-O
SMILES [C@H]1(O[C@H](COC(CC(O)=O)=O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]1O)OC=2C=3C(C=C(O)C2)=[O+]C(=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(/C=C/C5=CC=C(C=C5)O)=O)C3)C6=CC=C(O)C=C6
Metabolite of Species Details
Salvia sp.endens (NCBI:txid180675) Found in flower (BTO:0000469). See: DOI
Salvia coccinea (NCBI:txid260612) Found in flower (BTO:0000469). See: PubMed
Monarda didyma (NCBI:txid39343) See: DOI
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
3-O-(6-O-trans-p-coumaryl-β-D-glucopyranosyl)-5-O-(4,6-di-O-malonyl-β-D-glucopyranosyl)pelargonidin ChEBI
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-glucopyranoside IUPAC
monardaein KEGG COMPOUND
Manual Xrefs Databases
C00006777 KNApSAcK
C08723 KEGG COMPOUND
FDB012423 FooDB
HMDB0034147 HMDB
LMPK12010052 LIPID MAPS
View more database links
Registry Number Type Source
73545-87-6 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
IND20380772 Agricola citation Europe PMC
Last Modified
07 November 2019