CHEBI:57311 - (1-hydroxycyclohexyl)acetyl-CoA(4−)

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ChEBI Name (1-hydroxycyclohexyl)acetyl-CoA(4−)
ChEBI ID CHEBI:57311
ChEBI ASCII Name (1-hydroxycyclohexyl)acetyl-CoA(4-)
Definition Tetraanion of (1-hydroxycyclohexyl)acetyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C29H44N7O18P3S
Net Charge -4
Average Mass 903.68200
Monoisotopic Mass 903.16983
InChI InChI=1S/C29H48N7O18P3S/c1-28(2,23(40)26(41)32-9-6-18(37)31-10-11-58-19(38)12-29(42)7-4-3-5-8-29)14-51-57(48,49)54-56(46,47)50-13-17-22(53-55(43,44)45)21(39)27(52-17)36-16-35-20-24(30)33-15-34-25(20)36/h15-17,21-23,27,39-40,42H,3-14H2,1-2H3,(H,31,37)(H,32,41)(H,46,47)(H,48,49)(H2,30,33,34)(H2,43,44,45)/p-4/t17-,21-,22-,23+,27-/m1/s1
InChIKey PWNCFVRYBIYOCK-SVHODSNWSA-J
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC1(O)CCCCC1
ChEBI Ontology
Outgoing (1-hydroxycyclohexyl)acetyl-CoA(4−) (CHEBI:57311) is a acyl-CoA(4−) (CHEBI:58342)
(1-hydroxycyclohexyl)acetyl-CoA(4−) (CHEBI:57311) is conjugate base of (1-hydroxycyclohexyl)acetyl-CoA (CHEBI:15448)
Incoming (1-hydroxycyclohexyl)acetyl-CoA (CHEBI:15448) is conjugate acid of (1-hydroxycyclohexyl)acetyl-CoA(4−) (CHEBI:57311)
IUPAC Name
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(1-hydroxycyclohexyl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl]diphosphate}
Synonym Source
(1-hydroxycyclohexan-1-yl)acetyl-CoA UniProt
Last Modified
18 February 2015