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3-oxohexanoyl-CoA

MNXM739601 is deprecated and here replaced by MNXM1104699
!!! Alternative mappings exist !!!

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104699

	#reac
in my sandbox	0
in MNXref (generic)	8
in models (compartimentalized)	10

formula

C₂₇H₄₀N₇O₁₈P₃S

charge

-4

mass

875.13853

reference

chebi:62418

InChIKey

NFOYYXQAVVYWKV-HDRQGHTBSA-J

InChI

InChI=1S/C27H44N7O18P3S/c1-4-5-15(35)10-18(37)56-9-8-29-17(36)6-7-30-25(40)22(39)27(2,3)12-49-55(46,47)52-54(44,45)48-11-16-21(51-53(41,42)43)20(38)26(50-16)34-14-33-19-23(28)31-13-32-24(19)34/h13-14,16,20-22,26,38-39H,4-12H2,1-3H3,(H,29,36)(H,30,40)(H,44,45)(H,46,47)(H2,28,31,32)(H2,41,42,43)/p-4/t16-,20-,21-,22+,26-/m1/s1

SMILES

CCCC(=O)CC(=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-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62418 chebi:62418	3-oxohexanoyl-CoA 3-Oxohexanoyl-CoA 3-oxohexanoyl-CoA(4-) K-hexanoyl-CoA K-hexanoyl-CoA (4-) ketohexanoyl-CoA (4-) ketohexanoyl-coenzyme-A
lipidmaps:LMFA07050242 lipidmapsM:LMFA07050242	3-Ketohexanoyl-CoA 3-Ketohexanoyl-coenzyme A 3-Oxohexanoyl-CoA 3-oxohexanoyl-coenzyme A CoA 6:1 Coenzyme A, S-(3-oxohexanoate) O adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
bigg.metabolite:HC01408 biggM:HC01408	3-Oxo-Hexanoyl Coenzyme A
bigg.metabolite:3ohcoa biggM:3ohcoa	3-Oxohexanoyl-CoA
hmdb:HMDB0003943	3-Oxohexanoyl-CoA 3-Ketohexanoyl coa. 3-Ketohexanoyl coenzyme A. 3-Oxohexanoyl-coenzyme A Ketohexanoyl-CoA Ketohexanoyl-coenzyme A [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
sabiork.compound:2746 sabiorkM:2746 kegg.compound:C05269 keggC:C05269	3-Oxohexanoyl-CoA 3-Ketohexanoyl-CoA
seed.compound:cpd03123 seedM:cpd03123	3-Oxohexanoyl-CoA 3-Ketohexanoyl-CoA 3-ketohexanoyl-CoA 3-oxohexanoyl-CoA 3ohcoa beta-hexanoyl-CoA ketohexanoyl-CoA ketohexanoyl-coenzyme-A
SLM:000001031 slm:000001031	3-oxohexanoyl-CoA
reactome:R-ALL-77320 reactomeM:R-ALL-77320 CHEBI:27648 chebi:27648	3-oxohexanoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxohexanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} 3-Ketohexanoyl-CoA 3-Ketohexanoyl-coenzyme A 3-Oxohexanoyl-CoA 3-oxohexanoyl-coenzyme A Coenzyme A, S-(3-oxohexanoate) adenosine 3'-phosphoric acid 5'-[diphosphoric acid P(2)-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(3-oxohexanoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
metacyc.compound:K-HEXANOYL-COA metacycM:K-HEXANOYL-COA	3-oxohexanoyl-CoA 3-ketohexanoyl-CoA beta-hexanoyl-CoA ketohexanoyl-CoA ketohexanoyl-coenzyme-A
hmdb:HMDB03943 chebi:1641 chebi:20172 biggM:M_3ohcoa biggM:M_HC01408 keggC:M_C05269 seedM:M_cpd03123	secondary/obsolete/fantasy identifier