CHEBI:180823 - YGM 4B

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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 YGM 4B
ChEBI ID CHEBI:180823
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H55O27
Net Charge +1
Average Mass 1111.984
Monoisotopic Mass 1111.29252
InChI InChI=1S/C52H54O27/c1-70-33-14-23(6-9-28(33)57)48-34(17-25-31(73-48)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50)75-52-49(45(67)42(64)37(78-52)20-72-39(61)11-5-22-3-8-27(56)30(59)13-22)79-51-47(69)44(66)41(63)36(77-51)19-71-38(60)10-4-21-2-7-26(55)29(58)12-21/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1
InChIKey JKWOUUZKKXXXBN-UHFFFAOYSA-O
SMILES O(C1C(O)C(O)C(OC1OC=2C=C3C(OC4OC(C(O)C(O)C4O)CO)=CC(O)=CC3=[O+]C2C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC(O)=C(O)C=C6)C7OC(C(O)C(O)C7O)COC(=O)/C=C/C8=CC(O)=C(O)C=C8
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing YGM 4B (CHEBI:180823) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name
[6-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0035455 HMDB
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