CHEBI:226165 - AS2077715

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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 AS2077715
ChEBI ID CHEBI:226165
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H41NO7
Net Charge 0
Average Mass 467.603
Monoisotopic Mass 467.28830
InChI InChI=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
InChIKey PCXGABLZLXTHMH-BNURKJKRSA-N
SMILES O=C1N(C=C(C2[C@H](O)[C@H](O)[C@@H]([C@@H]2O)O)C(=C1[C@@H]3O[C@@H](CCC3)CC[C@@H](C[C@@H](CC)C)C)O)C
Metabolite of Species Details
Capnodiumspecies 339855 (NCBI:txid1463562) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78438336 ChemSpider
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