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3-oxohexanoyl-CoA

MNXM739601 is deprecated and here replaced by MNXM1104699
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104699 Image of MNXM1104699
referencechebi:62418
formulaC27H40N7O18P3S
global charge-4
mol weight875.637
InChIKeyNFOYYXQAVVYWKV-HDRQGHTBSA-J
InChIInChI=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
SMILESCCCC(=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](N2C=NC3=C2N=CN=C3N)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/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)/t16-,20-,21-,22+,26-/m1/s1 Image of MNXM1104699
SMILES (mnx)[CH3:1][CH2:4][CH2:5][C:15]([CH2:10][C:18](=[O:37])[S:56][CH2:9][CH2:8][N:29]=[C:17]([CH2:6][CH2:7][N:30]=[C:25]([C@@H:22]([C:27]([CH3:2])([CH3:3])[CH2:12][O:49][P:55]([OH:46])(=[O:47])[O:52][P:54]([OH:44])(=[O:45])[O:48][CH2:11][C@@H:16]1[C@@H:21]([O:51][P:53]([OH:41])([OH:42])=[O:43])[C@@H:20]([OH:38])[C@H:26]([N:34]2[CH:14]=[N:33][C:19]3=[C:23]([NH2:28])[N:31]=[CH:13][N:32]=[C:24]32)[O:50]1)[OH:39])[OH:40])[OH:36])=[O:35]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62418
chebi:62418
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		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
NFOYYXQAVVYWKV-HDRQGHTBSA-N 		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
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		3-Oxo-Hexanoyl Coenzyme A

bigg.metabolite:3ohcoa
biggM:3ohcoa
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		3-Oxohexanoyl-CoA
hmdb:HMDB0003943
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		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
NFOYYXQAVVYWKV-HDRQGHTBSA-N 		3-Oxohexanoyl-CoA
3-Ketohexanoyl-CoA

seed.compound:cpd03123
seedM:cpd03123
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		3-Oxohexanoyl-CoA
3-Ketohexanoyl-CoA
3-ketohexanoyl-CoA
3-oxohexanoyl-CoA
3ohcoa
beta-hexanoyl-CoA
ketohexanoyl-CoA
ketohexanoyl-coenzyme-A

vmhM:3ohcoa
vmhmetabolite:3ohcoa
vmhM:HC01408
vmhmetabolite:HC01408
NFOYYXQAVVYWKV-HDRQGHTBSA-J
NFOYYXQAVVYWKV-ZOGSZLKASA-J 		3-Oxohexanoyl-CoA
{[(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)phosphory
hmdb:HMDB0062372
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		3-oxo-hexanoyl-CoA
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate
(2R)-4-({[({[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
(2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(3-oxohexanoyl)sulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

SLM:000001031
slm:000001031
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		3-oxohexanoyl-CoA

reactome:R-ALL-77320
reactomeM:R-ALL-77320
CHEBI:27648
chebi:27648
NFOYYXQAVVYWKV-HDRQGHTBSA-N 		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
NFOYYXQAVVYWKV-HDRQGHTBSA-J 		3-oxohexanoyl-CoA
3-ketohexanoyl-CoA
beta-hexanoyl-CoA
ketohexanoyl-CoA
ketohexanoyl-coenzyme-A

hmdb:HMDB03943
hmdb:HMDB62372
chebi:1641
chebi:20172
biggM:M_3ohcoa
biggM:M_HC01408
keggC:M_C05269
seedM:M_cpd03123
vmhM:M_3ohcoa
vmhM:M_HC01408 		secondary/obsolete/fantasy identifier