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CHEBI:133941 - (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one

ChEBI IDCHEBI:133941
ChEBI Name(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
Stars
ASCII Name(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
DefinitionA pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15.
Last Modified7 March 2017
SubmitterAnne Morgat
DownloadsMolfile
FormulaC22H44O6
Net Charge0
Average Mass404.588
Monoisotopic Mass404.31379
SMILESCCCC[C@@H](C)[C@@H](O)[C@@H](O)C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)C(C)=O
InChIInChI=1S/C22H44O6/c1-5-6-9-16(3)22(28)21(27)13-15(2)12-18(24)10-7-8-11-19(25)14-20(26)17(4)23/h15-16,18-22,24-28H,5-14H2,1-4H3/t15-,16+,18+,19+,20-,21-,22+/m0/s1
InChIKeyNYWGYGGFNSPMLY-GXKXQWPPSA-N
Species of MetaboliteComponentSourceComments
Sphingopyxis sp. (ncbitaxon:1908224) - PubMed (21503761) Strain: MTA144
Roles Classification
Biological Role:
bacterial xenobiotic metabolite  Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
ChEBI Ontology
Outgoing Relation(s)
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one (CHEBI:133941) has role bacterial xenobiotic metabolite (CHEBI:76976)
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one (CHEBI:133941) is a ketone (CHEBI:17087)
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one (CHEBI:133941) is a pentol (CHEBI:37205)
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one (CHEBI:133941) is a secondary alcohol (CHEBI:35681)
IUPAC Name 
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
Synonym  Source
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethyleicosan-2-oneChEBI
UniProt Name  Source
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-oneUniProt
Citations