CHEBI:191673 - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]

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ChEBI Name Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
ChEBI ID CHEBI:191673
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C43H48O24
Net Charge 0
Average Mass 948.833
Monoisotopic Mass 948.25355
InChI InChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1
InChIKey CRMQLXUPYMVANT-FXDLSBRASA-N
SMILES O([C@@H]1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/C6=CC=C(O)C=C6)CO)[C@@H]7OC[C@@](O)([C@H]7O)CO
Metabolite of Species Details
Solanum tuberosum (NCBI:txid4113) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] (CHEBI:191673) is a flavonoids (CHEBI:72544)
Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] (CHEBI:191673) is a glycoside (CHEBI:24400)
IUPAC Name
[(2R,3R,4S,5S,6S)-2-[[(3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xrefs Databases
35013369 ChemSpider
HMDB0031426 HMDB
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