CHEBI:187513 - Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)]

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ChEBI Name Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)]
ChEBI ID CHEBI:187513
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H54O25
Net Charge 0
Average Mass 958.869
Monoisotopic Mass 958.29542
InChI InChI=1S/C42H54O25/c1-14-27(47)30(50)34(54)40(60-14)66-37-25(13-59-39-33(53)31(51)28(48)23(11-43)63-39)65-42(38(36(37)56)67-41-35(55)32(52)29(49)24(64-41)12-58-15(2)44)61-18-8-19(45)26-20(46)10-21(62-22(26)9-18)16-4-6-17(57-3)7-5-16/h4-10,14,23-25,27-43,45,47-56H,11-13H2,1-3H3/t14?,23?,24?,25?,27-,28+,29+,30-,31?,32?,33+,34?,35?,36-,37+,38?,39+,40-,41-,42+/m0/s1
InChIKey QOZYYIZALVCMCA-MPOUXQAESA-N
SMILES O1C([C@@H](O[C@@H]2OC([C@H](O)[C@H](O)C2O)C)[C@H](O)C(O[C@@H]3OC([C@@H](O)C(O)C3O)COC(=O)C)[C@@H]1OC=4C=C5OC(=CC(=O)C5=C(O)C4)C6=CC=C(OC)C=C6)CO[C@@H]7OC([C@@H](O)C(O)[C@H]7O)CO
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)] (CHEBI:187513) is a flavonoids (CHEBI:72544)
Acacetin 7-rhamnosyl-(1->4'')[glucosyl-(1->6'')(6'''-acetylsophoroside)] (CHEBI:187513) is a glycoside (CHEBI:24400)
IUPAC Name
[(3S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-4-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-[[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
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24843495 ChemSpider
LMPK12110456 LIPID MAPS
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