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CHEBI:27540 - hexanoyl-CoA
| Formula | C27H46N7O17P3S |
| Net Charge | 0 |
| Average Mass | 865.686 |
| Monoisotopic Mass | 865.18837 |
| SMILES | CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
| InChI | InChI=1S/C27H46N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h14-16,20-22,26,37-38H,4-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/t16-,20-,21-,22+,26-/m1/s1 |
| InChIKey | OEXFMSFODMQEPE-HDRQGHTBSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Escherichia coli (ncbitaxon:562) | - | PubMed (21988831) | |
| Homo sapiens (ncbitaxon:9606) | - | DOI (10.1038/nbt.2488) | |
| Mus musculus (ncbitaxon:10090) | - | PubMed (19425150) | Source: BioModels - MODEL1507180067 |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| Biological Roles: | Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli. mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus). human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| hexanoyl-CoA (CHEBI:27540) has functional parent coenzyme A (CHEBI:15346) |
| hexanoyl-CoA (CHEBI:27540) has functional parent hexanoic acid (CHEBI:30776) |
| hexanoyl-CoA (CHEBI:27540) has role Escherichia coli metabolite (CHEBI:76971) |
| hexanoyl-CoA (CHEBI:27540) has role human metabolite (CHEBI:77746) |
| hexanoyl-CoA (CHEBI:27540) has role mouse metabolite (CHEBI:75771) |
| hexanoyl-CoA (CHEBI:27540) is a medium-chain fatty acyl-CoA (CHEBI:61907) |
| hexanoyl-CoA (CHEBI:27540) is a saturated fatty acyl-CoA (CHEBI:231546) |
| hexanoyl-CoA (CHEBI:27540) is conjugate acid of hexanoyl-CoA(4−) (CHEBI:62620) |
| Incoming Relation(s) |
| 3-hydroxy-5-oxohexanoyl-CoA (CHEBI:20052) has functional parent hexanoyl-CoA (CHEBI:27540) |
| 3-oxohexanoyl-CoA (CHEBI:27648) has functional parent hexanoyl-CoA (CHEBI:27540) |
| adipoyl-CoA (CHEBI:34528) has functional parent hexanoyl-CoA (CHEBI:27540) |
| hexanoyl-CoA(4−) (CHEBI:62620) is conjugate base of hexanoyl-CoA (CHEBI:27540) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-(3-{(3R)-3-hydroxy-4-[(3-{[2-(hexanoylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate) |
| Synonyms | Source |
|---|---|
| caproyl-CoA | ChEBI |
| caproyl-coenzyme A | ChEBI |
| Coenzyme A, S-hexanoate | ChemIDplus |
| S-hexanoyl-CoA | ChEBI |
| S-Hexanoyl-coenzym-A | ChEBI |
| S-hexanoyl-coenzyme-A | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C05270 | KEGG COMPOUND |
| DB02563 | DrugBank |
| HMDB0002845 | HMDB |
| HXC | PDBeChem |
| Registry Numbers | Sources |
|---|---|
| Reaxys:78347 | Reaxys |
| CAS:5060-32-2 | ChemIDplus |
| Citations |
|---|