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(2E)-octenoyl-CoA

MNXM784 is deprecated and here replaced by MNXM1106007
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1106007 Image of MNXM1106007
referencechebi:62242
formulaC29H44N7O17P3S
global charge-4
mol weight887.692
InChIKeyCPSDNAXXKWVYIY-NTLMCJQISA-J
InChIInChI=1S/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/p-4/b9-8+/t18-,22-,23-,24+,28-/m1/s1
SMILESCCCCC/C=C/C(=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/C29H48N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h8-9,16-18,22-24,28,39-40H,4-7,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b9-8+/t18-,22-,23-,24+,28-/m1/s1 Image of MNXM1106007
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]/[C:20](=[O:38])[S:57][CH2:13][CH2:12][N:31]=[C:19]([CH2:10][CH2:11][N:32]=[C:27]([C@@H:24]([C:29]([CH3:2])([CH3:3])[CH2:15][O:50][P:56]([OH:47])(=[O:48])[O:53][P:55]([OH:45])(=[O:46])[O:49][CH2:14][C@@H:18]1[C@@H:23]([O:52][P:54]([OH:42])([OH:43])=[O:44])[C@@H:22]([OH:39])[C@H:28]([N:36]2[CH:17]=[N:35][C:21]3=[C:25]([NH2:30])[N:33]=[CH:16][N:34]=[C:26]32)[O:51]1)[OH:40])[OH:41])[OH:37]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)24
in models (compartimentalized) 22
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:62242
chebi:62242
CPSDNAXXKWVYIY-NTLMCJQISA-J 		(2E)-octenoyl-CoA
(2E)-octenoyl-CoA(4-)
(2E)-octenoyl-coenzyme A(4-)
trans-2,3-didehydroacyl-CoA (C8)(4-)
trans-2-octenoyl-coenzyme A(4-)
trans-oct-2-enoyl-CoA(4-)
trans-oct-2-enoyl-coenzyme A(4-)

bigg.metabolite:HC01415
biggM:HC01415
CPSDNAXXKWVYIY-NTLMCJQISA-J 		(2E)-Octenoyl Coenzyme A

seed.compound:cpd03130
seedM:cpd03130
CPSDNAXXKWVYIY-NTLMCJQISA-J 		(2E)-Octenoyl-CoA
(2E)-oct-2-enoyl-CoA
(2E)-octenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
oc2coa
trans-2-octenoyl-coenzyme A
trans-Oct-2-enoyl-CoA
trans-oct-2-enoyl-CoA

vmhM:HC01415
vmhmetabolite:HC01415
CPSDNAXXKWVYIY-NTLMCJQISA-J 		(2E)-Octenoyl-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-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphor

metacyc.compound:CPD0-2108
metacycM:CPD0-2108
CPSDNAXXKWVYIY-NTLMCJQISA-J 		(2E)-oct-2-enoyl-CoA
(2E)-octenoyl-CoA
trans-2-octenoyl-coenzyme A
trans-oct-2-enoyl-CoA

SLM:000001033
slm:000001033
CPSDNAXXKWVYIY-NTLMCJQISA-J 		(2E)-octenoyl-CoA

bigg.metabolite:c81coa
biggM:c81coa
CPSDNAXXKWVYIY-NTLMCJQISA-J 		Octenoyl Coenzyme A

sabiork.compound:23096
sabiorkM:23096
CPSDNAXXKWVYIY-NTLMCJQISA-N 		Octenoyl-CoA
trans-Oct-2-enoyl-CoA
hmdb:HMDB0002992
CPSDNAXXKWVYIY-NTLMCJQISA-J 		S-2-Octenoyl CoA
4-({[({[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-(oct-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate
4-({[({[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-(oct-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidate
4-({[({[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-(oct-2-enoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)butanimidic acid
S-2-Octenoate
S-2-Octenoate CoA
S-2-Octenoate coenzyme A
S-2-Octenoic acid
S-2-Octenoyl coenzyme A
S-[2-[3-[[4-[[[5-(6-Aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] oct-2-enethioic acid
[5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-[(2-{[2-(oct-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
{[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(oct-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:oc2coa
biggM:oc2coa
CPSDNAXXKWVYIY-NTLMCJQISA-J 		Trans-Oct-2-enoyl-CoA

vmhM:c81coa
vmhmetabolite:c81coa
CPSDNAXXKWVYIY-NTLMCJQISA-J 		octenoylcoa
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

sabiork.compound:2753
sabiorkM:2753
kegg.compound:C05276
keggC:C05276
CPSDNAXXKWVYIY-NTLMCJQISA-N 		trans-Oct-2-enoyl-CoA
(2E)-Octenoyl-CoA

vmhM:oc2coa
vmhmetabolite:oc2coa
CPSDNAXXKWVYIY-NTLMCJQISA-J 		trans-Oct-2-enoyl-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-[(2E)-oct-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphor

reactome:R-ALL-6809800
reactomeM:R-ALL-6809800
reactome:R-ALL-77332
reactomeM:R-ALL-77332
CHEBI:27537
chebi:27537
CPSDNAXXKWVYIY-NTLMCJQISA-N 		trans-oct-2-enoyl-CoA
(2E)-Octenoyl-CoA
(2E)-octenoyl-coenzyme A
2,3-trans-octenoyl coenzyme A
2E-octenoyl-CoA
2E-octenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-oct-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
oct-2-trans-enoyl-CoA
oct-trans-2-enoyl-CoA
trans-2-octenoyl-coenzyme A
trans-Oct-2-enoyl-CoA
trans-oct-2-enoyl-coenzyme A

lipidmaps:LMFA07050394
lipidmapsM:LMFA07050394
CPSDNAXXKWVYIY-NTLMCJQISA-N 		trans-oct-2-enoyl-CoA
(2E)-octenoyl-coenzyme A
2,3-trans-octenoyl coenzyme A
2E-octenoyl-CoA
2E-octenoyl-coenzyme A
CoA 8:1
oct-2-trans-enoyl-CoA
oct-trans-2-enoyl-CoA
trans-2-octenoyl-coenzyme A
trans-oct-2-enoyl-coenzyme A

hmdb:HMDB02992
chebi:10732
chebi:27078
biggM:M_HC01415
biggM:M_c81coa
biggM:M_oc2coa
keggC:M_C05276
seedM:M_cpd03130
vmhM:M_HC01415
vmhM:M_c81coa
vmhM:M_oc2coa 		secondary/obsolete/fantasy identifier