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CHEBI:180803 - Cyanidin 3-O-dimalonyl-laminaribioside

Default Structure
ChEBI IDCHEBI:180803
ChEBI NameCyanidin 3-O-dimalonyl-laminaribioside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H35O22
Net Charge+1
Average Mass783.621
Monoisotopic Mass783.16145
SMILESO=C(O)CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)O[C@H](COC(=O)CC(=O)O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C33H34O22/c34-12-4-15(36)13-6-18(30(51-17(13)5-12)11-1-2-14(35)16(37)3-11)52-33-29(48)31(26(45)20(54-33)10-50-24(43)8-22(40)41)55-32-28(47)27(46)25(44)19(53-32)9-49-23(42)7-21(38)39/h1-6,19-20,25-29,31-33,44-48H,7-10H2,(H5-,34,35,36,37,38,39,40,41)/p+1/t19-,20-,25-,26-,27+,28-,29-,31+,32+,33-/m1/s1
InChIKeyCZWPTLXHQVGOCX-ANCFEZFISA-O
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) blood serum (BTO:0000133) MetaboLights (MTBLS2150)
ChEBI Ontology
Outgoing Relation(s)
Cyanidin 3-O-dimalonyl-laminaribioside (CHEBI:180803) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-2-[(2-carboxyacetyl)oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Manual XrefsDatabases
30776744ChemSpider
HMDB0029242HMDB