{[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium (CHEBI:185161)

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CHEBI:185161 - {[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium

Default Structure

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ChEBI ID	CHEBI:185161
ChEBI Name	{[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C45H49O25
Net Charge	+1
Average Mass	989.862
Monoisotopic Mass	989.25574
SMILES	O=C(O)CC(=O)OCC1OC(Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(OC4OC(COC(=O)/C=C/c5ccc(O)cc5)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc23)C(O)C(O)C1O
InChI	InChI=1S/C45H48O25/c46-15-27-33(54)36(57)40(61)44(67-27)70-42-38(59)35(56)29(16-62-31(52)10-3-18-1-6-20(47)7-2-18)69-45(42)66-26-13-23-24(64-41(26)19-4-8-21(48)9-5-19)11-22(49)12-25(23)65-43-39(60)37(58)34(55)28(68-43)17-63-32(53)14-30(50)51/h1-13,27-29,33-40,42-46,54-61H,14-17H2,(H3-,47,48,49,50,51,52)/p+1
InChIKey	MEMCAMOQDXSLTL-UHFFFAOYSA-O

Species of Metabolite	Component	Source	Comments
Bos taurus (ncbitaxon:9913)	spermatozoon (BTO:0001277)	MetaboLights (MTBLS1071)	Strain: Holstein [LBO:0000132]

ChEBI Ontology

Outgoing Relation(s)
	{[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-ylidene]oxidanium (CHEBI:185161) is a anthocyanidin glycoside (CHEBI:71583)

IUPAC Name
3-[[6-[3-[4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Manual Xrefs	Databases
HMDB0035452	HMDB