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(2E)-eicosenoyl-CoA

MNXM22115 is deprecated and here replaced by MNXM163905
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM163905 Image of MNXM163905
referencechebi:74691
formulaC41H68N7O17P3S
global charge-4
mol weight1056.016
InChIKeyROOFWBIMBMJYGA-DSAUMYHJSA-J
InChIInChI=1S/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b21-20+/t30-,34-,35-,36+,40-/m1/s1
SMILESCCCCCCCCCCCCCCCCC/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/C41H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h20-21,28-30,34-36,40,51-52H,4-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b21-20+/t30-,34-,35-,36+,40-/m1/s1 Image of MNXM163905
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]/[CH:20]=[CH:21]/[C:32](=[O:50])[S:69][CH2:25][CH2:24][N:43]=[C:31]([CH2:22][CH2:23][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:27][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:26][C@@H:30]1[C@@H:35]([O:64][P:66]([OH:54])([OH:55])=[O:56])[C@@H:34]([OH:51])[C@H:40]([N:48]2[CH:29]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:28][N:46]=[C:38]32)[O:63]1)[OH:52])[OH:53])[OH:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74691
chebi:74691
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		(2E)-eicosenoyl-CoA
(E)-2-eicosenoyl-CoA(4-)
(E)-2-eicosenoyl-coenzyme A(4-)
(E)-2-icosenoyl-CoA(4-)
(E)-2-icosenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-icos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
trans-2-eicosenoyl-CoA(4-)
trans-2-eicosenoyl-coenzyme A(4-)
trans-2-icosenoyl-CoA(4-)
trans-2-icosenoyl-coenzyme A(4-)
hmdb:HMDB0062227
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		(2E)-Eicosenoyl-CoA
(e)-2-Eicosenoyl-CoA(4-)
(e)-2-Eicosenoyl-coenzyme A(4-)
(e)-2-Icosenoyl-CoA(4-)
(e)-2-Icosenoyl-coenzyme A(4-)
4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-(2-{[2-(icos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid
4-[({[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-(2-{[2-(icos-2-enoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-3,3-dimethylbutanimidic acid
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(e)-icos-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(e)-icos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(e)-icos-2-enoyl]sulphanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphoric acid
trans-2-Eicosenoyl-CoA(4-)
trans-2-Eicosenoyl-coenzyme A(4-)
trans-2-Icosenoyl-coenzyme A(4-)

seed.compound:cpd24270
seedM:cpd24270
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		(2E)-arachidoenoyl-CoA
trans-2,3-dihydro-arachido-2-enoyl-CoA
trans-arachido-2-enoyl-CoA

SLM:000389401
slm:000389401
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		(2E)-eicosenoyl-CoA

metacyc.compound:CPD-14280
metacycM:CPD-14280
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		(2E)-icos-2-enoyl-CoA
(2E)-arachido-2-enoyl-CoA
trans-2,3-dihydro-arachido-2-enoyl-CoA
trans-arachido-2-enoyl-CoA

bigg.metabolite:CE2243
biggM:CE2243
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		Trans-eicos-2-enoyl-CoA

CHEBI:75061
chebi:75061
ROOFWBIMBMJYGA-DSAUMYHJSA-N 		trans-2-icosenoyl-CoA
(E)-2-eicosenoyl-CoA
(E)-2-eicosenoyl-coenzyme A
(E)-2-icosenoyl-CoA
(E)-2-icosenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2E)-icos-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
trans-2-eicosenoyl-CoA
trans-2-eicosenoyl-coenzyme A
trans-2-icosenoyl-coenzyme A

sabiork.compound:23434
sabiorkM:23434
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		trans-Eicos-2-enoyl-CoA

vmhM:CE2243
vmhmetabolite:CE2243
ROOFWBIMBMJYGA-DSAUMYHJSA-J 		trans-eicos-2-enoyl-CoA

hmdb:HMDB62227
biggM:M_CE2243
seedM:M_cpd24270
vmhM:M_CE2243 		secondary/obsolete/fantasy identifier