CHEBI:226183 - Pestalotioquinoside C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Pestalotioquinoside C
ChEBI ID CHEBI:226183
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H28O6
Net Charge 0
Average Mass 388.460
Monoisotopic Mass 388.18859
InChI InChI=1S/C22H28O6/c1-13(2)6-5-7-14(3)8-9-16-12-17(10-11-18(16)23)28-22-21(26)20(25)19(24)15(4)27-22/h6,10-12,15,19-26H,3,5,7H2,1-2,4H3/t15-,19-,20+,21+,22-/m0/s1
InChIKey NRDCSLAQSOIIRI-RMGTVLPZSA-N
SMILES O1[C@@H](OC2=CC(C#CC(=C)CCC=C(C)C)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]([C@@H]1C)O
Metabolite of Species Details
Pestalotiopsis neglecta (NCBI:txid173184) See: PubMed
ChEBI Ontology
Outgoing Pestalotioquinoside C (CHEBI:226183) is a glycoside (CHEBI:24400)
IUPAC Name
(2S,3R,4R,5R,6S)-2-[4-hydroxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)phenoxy]-6-methyloxane-3,4,5-triol
Manual Xref Database
85696893 ChemSpider
View more database links