CHEBI:205930 - Bartoloside 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 Bartoloside E
ChEBI ID CHEBI:205930
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H58Cl2O6
Net Charge 0
Average Mass 633.730
Monoisotopic Mass 632.36104
InChI InChI=1S/C34H58Cl2O6/c1-3-5-7-12-18-27(36)20-14-10-15-21-28-29(37)22-25(16-11-8-9-13-19-26(35)17-6-4-2)23-31(28)42-34-33(40)32(39)30(38)24-41-34/h22-23,26-27,30,32-34,37-40H,3-21,24H2,1-2H3/t26?,27?,30-,32+,33-,34+/m1/s1
InChIKey NYUHMGANIQYFOK-ANHKVXBOSA-N
SMILES ClC(CCCCCC1=C(O[C@@H]2OC[C@@H](O)[C@@H]([C@H]2O)O)C=C(CCCCCCC(Cl)CCCC)C=C1O)CCCCCC
Metabolite of Species Details
Synechocystis salina LEGE 06099 (NCBI:txid945781) See: PubMed
ChEBI Ontology
Outgoing Bartoloside E (CHEBI:205930) is a glycoside (CHEBI:24400)
IUPAC Name
(2S,3R,4S,5R)-2-[2-(6-chlorododecyl)-5-(7-chloroundecyl)-3-hydroxyphenoxy]oxane-3,4,5-triol
Manual Xref Database
58197375 ChemSpider
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