CHEBI:169604 - O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose

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ChEBI Name O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose
ChEBI ID CHEBI:169604
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H48N2O21
Net Charge 0
Average Mass 748.685
Monoisotopic Mass 748.27496
InChI InChI=1S/C28H48N2O21/c1-8(35)29-10(3-31)24(50-27-22(44)20(42)17(39)12(4-32)47-27)16(38)11(37)7-46-26-15(30-9(2)36)19(41)25(14(6-34)49-26)51-28-23(45)21(43)18(40)13(5-33)48-28/h3,10-28,32-34,37-45H,4-7H2,1-2H3,(H,29,35)(H,30,36)/t10?,11-,12-,13-,14-,15-,16+,17+,18?,19-,20+,21?,22-,23-,24-,25?,26-,27+,28+/m1/s1
InChIKey HKHAQIZMVCMZAO-KMKHDUTPSA-N
SMILES O(C1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(NC(=O)C)C=O)[C@@H]3O[C@@H](C(O)C(O)[C@H]3O)CO
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing O-b-D-Gal-(1->3)-O-[O-b-D-Gal-(1->4)-2-(acetylamino)-2-deoxy-b-D-Glc-(1->6)]-2-(acetylamino)-2-deoxy- D-Galactose (CHEBI:169604) is a N-acyl-hexosamine (CHEBI:21656)
IUPAC Name
N-[(2R,3R,4R,6R)-2-[(2R,3S,4R)-5-acetamido-2,3-dihydroxy-6-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
Manual Xrefs Databases
17216158 ChemSpider
HMDB0002067 HMDB
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