CHEBI:177717 - sucrose acetate isobutyrate

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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 sucrose acetate isobutyrate
ChEBI ID CHEBI:177717
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C40H62O19
Net Charge 0
Average Mass 846.917
Monoisotopic Mass 846.38853
InChI InChI=1S/C40H62O19/c1-18(2)33(43)50-16-27-29(54-35(45)20(5)6)32(57-38(48)23(11)12)40(58-27,17-51-25(14)42)59-39-31(56-37(47)22(9)10)30(55-36(46)21(7)8)28(53-34(44)19(3)4)26(52-39)15-49-24(13)41/h18-23,26-32,39H,15-17H2,1-14H3/t26-,27-,28-,29-,30+,31-,32+,39-,40+/m1/s1
InChIKey UVGUPMLLGBCFEJ-SWTLDUCYSA-N
SMILES O1[C@@](O[C@H]2O[C@@H]([C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)C(C)C)COC(=O)C)([C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]1COC(=O)C(C)C)COC(=O)C
Metabolite of Species Details
Sus scrofa (NCBI:txid9823) Found in Sausage (ENVO:00002166). See: MetaboLights Study
ChEBI Ontology
Outgoing sucrose acetate isobutyrate (CHEBI:177717) is a glycoside (CHEBI:24400)
IUPAC Name
[(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
Manual Xrefs Databases
29072 ChemSpider
HMDB0037136 HMDB
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Registry Number Type Source
126-13-6 CAS Registry Number ChemIDplus