6-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4,7,11-trihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2?,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),2,4,9,11-pentaen-2-ylium (CHEBI:169863)

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CHEBI:169863 - 6-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4,7,11-trihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2?,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),2,4,9,11-pentaen-2-ylium

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ChEBI ID	CHEBI:169863
ChEBI Name	6-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4,7,11-trihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2?,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),2,4,9,11-pentaen-2-ylium
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C35H36N3O15S
Net Charge	+1
Average Mass	770.746
Monoisotopic Mass	770.18616
SMILES	COc1cc(-c2[o+]c3cc(O)cc4c3c(c2O)C(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)(c2ccc(O)cc2)O4)cc(OC)c1O
InChI	InChI=1S/C35H35N3O15S/c1-50-23-9-15(10-24(51-2)29(23)44)31-30(45)28-27-21(52-31)11-18(40)12-22(27)53-35(49,16-3-5-17(39)6-4-16)32(28)54-14-20(33(46)37-13-26(42)43)38-25(41)8-7-19(36)34(47)48/h3-6,9-12,19-20,32,49H,7-8,13-14,36H2,1-2H3,(H7-,37,38,39,40,41,42,43,44,45,46,47,48)/p+1
InChIKey	KXWXSMXJYLYUIS-UHFFFAOYSA-O

Species of Metabolite	Component	Source	Comments
Malus domestica (ncbitaxon:3750)	exocarp (BTO:0000733)	MetaboLights (MTBLS2384)	Strain: Malus x domestica Borkh. cv. Ruixue

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	6-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-4,7,11-trihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxyphenyl)-2?,8-dioxatricyclo[7.3.1.0?,??]trideca-1(13),2,4,9,11-pentaen-2-ylium (CHEBI:169863) is a peptide (CHEBI:16670)

IUPAC Name
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-[[3,6,11-trihydroxy-7-(4-hydroxy-3,5-dimethoxyphenyl)-3-(4-hydroxyphenyl)-2-oxa-8-oxoniatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-yl]sulanyl]propan-2-yl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
HMDB0134866	HMDB