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CHEBI:40066 - 4-HYDROXYBENZYL COENZYME A

Default Structure
ChEBI IDCHEBI:40066
ChEBI Name4-HYDROXYBENZYL COENZYME A
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC28H42N7O17P3S
Net Charge0
Average Mass873.665
Monoisotopic Mass873.15707
SMILES[H]Oc1c([H])c([H])c(C([H])([H])SC([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])O[P@](=O)(O[H])O[P@@](=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(n3c([H])nc4c(N([H])[H])nc([H])nc43)[C@]([H])(O[H])[C@]2([H])OP(=O)(O[H])O[H])c([H])c1[H]
InChIInChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1
InChIKeyFZQUTWRNQJPTSH-SXQYHYLKSA-N
ChEBI Ontology
Outgoing Relation(s)
4-HYDROXYBENZYL COENZYME A (CHEBI:40066) is a unclassifieds (CHEBI:27189)
Synonyms  Source
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybenzyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)PDBeChem
4-HYDROXYBENZYL COENZYME APDBeChem
Manual XrefsDatabases
4CAPDBeChem