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

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ChEBI Name (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
ChEBI ID CHEBI:133941
ChEBI ASCII Name (3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one
Definition A pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Anne Morgat
Supplier Information ChemicalBook:CB22657057, ChemicalBook:CB12566507, eMolecules:26937692, ZINC000013514412
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Formula C22H44O6
Net Charge 0
Average Mass 404.582
Monoisotopic Mass 404.31379
InChI InChI=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
InChIKey NYWGYGGFNSPMLY-GXKXQWPPSA-N
SMILES CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(C)=O)O)O)O)C)O)O)C
Metabolite of Species Details
Sphingopyxis sp. (NCBI:txid1908224) of strain MTA144 See: PubMed
Roles Classification
Biological Role(s): bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
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ChEBI Ontology
Outgoing (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
Synonyms Sources
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethyleicosan-2-one ChEBI
(3S,5R,10R,12S,14S,15R,16R)-3,5,10,14,15-pentahydroxy-12,16-dimethylicosan-2-one UniProt
Citation Type Source
21503761 PubMed citation SUBMITTER
Last Modified
07 March 2017