CHEBI:190276 - Atractyloside E

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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 Atractyloside E
ChEBI ID CHEBI:190276
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H54O16
Net Charge 0
Average Mass 694.768
Monoisotopic Mass 694.34119
InChI InChI=1S/C32H54O16/c1-14-7-16(45-27-24(39)23(38)21(36)19(47-27)11-43-29-26(41)32(42,12-34)13-44-29)9-31(4)6-5-15(8-17(14)31)30(2,3)48-28-25(40)22(37)20(35)18(10-33)46-28/h15-29,33-42H,1,5-13H2,2-4H3/t15-,16+,17+,18-,19-,20-,21-,22+,23+,24-,25-,26+,27-,28+,29-,31+,32-/m1/s1
InChIKey QSTRBHATEJGVOL-VQNZKERUSA-N
SMILES O([C@@H]1C[C@]2([C@@](C[C@@](CC2)(C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C)C)[H])(C(C1)=C)[H])C)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5OC[C@@](O)([C@H]5O)CO
Metabolite of Species Details
Synechococcus elongatus PCC 7942 (NCBI:txid32046) Found in cell culture (BTO:0000214). See: MetaboLights Study
ChEBI Ontology
Outgoing Atractyloside E (CHEBI:190276) is a terpene glycoside (CHEBI:61777)
IUPAC Name
(2S,3R,4S,5S,6R)-2-[2-[(2R,4aS,6S,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xrefs Databases
30790821 ChemSpider
C17862 KEGG COMPOUND
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