EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:226165 - AS2077715

ChEBI IDCHEBI:226165
ChEBI NameAS2077715
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H41NO7
Net Charge0
Average Mass467.603
Monoisotopic Mass467.28830
SMILESCC[C@@H](C)C[C@@H](C)CC[C@@H]1CCC[C@H](c2c(O)c(C3[C@@H](O)[C@@H](O)[C@@H](O)[C@H]3O)cn(C)c2=O)O1
InChIInChI=1S/C25H41NO7/c1-5-13(2)11-14(3)9-10-15-7-6-8-17(33-15)19-20(27)16(12-26(4)25(19)32)18-21(28)23(30)24(31)22(18)29/h12-15,17-18,21-24,27-31H,5-11H2,1-4H3/t13-,14+,15+,17-,18?,21-,22+,23-,24+/m1/s1
InChIKeyPCXGABLZLXTHMH-BNURKJKRSA-N
Species of MetaboliteComponentSourceComments
Capnodiumspecies 339855 (ncbitaxon:1463562) - PubMed (24865863)
ChEBI Ontology
Outgoing Relation(s)
AS2077715 (CHEBI:226165) is a pyridone (CHEBI:38183)
IUPAC Name 
3-[(2R,6S)-6-[(3S,5R)-3,5-dimethylheptyl]oxan-2-yl]-4-hydroxy-1-methyl-5-[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxycyclopentyl]pyridin-2-one
Manual XrefsDatabases
78438336ChemSpider