EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:44917 - 2-(butanoyloxy)-1-{[(hydroxy{[2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butanoate

Default Structure
ChEBI IDCHEBI:44917
ChEBI Name2-(butanoyloxy)-1-{[(hydroxy{[2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butanoate
Stars
DownloadsMolfile
FormulaC17H32O16P2
Net Charge0
Average Mass554.375
Monoisotopic Mass554.11656
SMILES[H]O[C@@]1([H])[C@]([H])(O[H])[C@@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[P@@](=O)(O[H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])O[H]
InChIInChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13-,14+,15+,16+,17-/m0/s1
InChIKeyNKJZZWLREOAJGO-HODIZBBFSA-N
ChEBI Ontology
Outgoing Relation(s)
2-(butanoyloxy)-1-{[(hydroxy{[2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butanoate (CHEBI:44917) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-(butanoyloxy)-1-{[(hydroxy{[2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]methyl}ethyl butanoatePDBeChem
(2S)-3-{[(S)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoatePDBeChem
Manual XrefsDatabases
PIBPDBeChem