CHEBI:186550 - Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)

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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 Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside)
ChEBI ID CHEBI:186550
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H45O22
Net Charge +1
Average Mass 877.777
Monoisotopic Mass 877.23970
InChI InChI=1S/C40H44O22/c41-12-24-27(45)30(48)33(51)38(60-24)56-18-7-3-16(4-8-18)37(54)55-14-26-29(47)32(50)34(52)39(62-26)57-19-9-21(44)20-11-23(59-40-35(53)31(49)28(46)25(13-42)61-40)36(58-22(20)10-19)15-1-5-17(43)6-2-15/h1-11,24-35,38-42,45-53H,12-14H2,(H-,43,44)/p+1/t24?,25?,26?,27-,28-,29-,30+,31+,32+,33?,34?,35?,38-,39-,40-/m1/s1
InChIKey LQFOAAUHSVQTNW-SCFAKRFQSA-O
SMILES O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3[O+]=C(C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)=CC3=C(O)C2)C5=CC=C(O)C=C5)COC(=O)C6=CC=C(O[C@@H]7OC([C@@H](O)[C@H](O)C7O)CO)C=C6
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Pelargonidin 3-glucoside-7-(6-(4-(glucosyl)-p-hydroxybenzoyl)glucoside) (CHEBI:186550) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[(3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
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24842132 ChemSpider
LMPK12010085 LIPID MAPS
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