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(2E)-dodecenoyl-CoA

MNXM642 is deprecated and here replaced by MNXM1104661
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104661 Image of MNXM1104661
referencechebi:57330
formulaC33H52N7O17P3S
global charge-4
mol weight943.8
InChIKeyIRFYVBULXZMEDE-DEEZISNZSA-J
InChIInChI=1S/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/b13-12+/t22-,26-,27-,28+,32-/m1/s1
SMILESCCCCCCCCC/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/C33H56N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-24(42)61-17-16-35-23(41)14-15-36-31(45)28(44)33(2,3)19-54-60(51,52)57-59(49,50)53-18-22-27(56-58(46,47)48)26(43)32(55-22)40-21-39-25-29(34)37-20-38-30(25)40/h12-13,20-22,26-28,32,43-44H,4-11,14-19H2,1-3H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/b13-12+/t22-,26-,27-,28+,32-/m1/s1 Image of MNXM1104661
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]/[CH:12]=[CH:13]/[C:24](=[O:42])[S:61][CH2:17][CH2:16][N:35]=[C:23]([CH2:14][CH2:15][N:36]=[C:31]([C@@H:28]([C:33]([CH3:2])([CH3:3])[CH2:19][O:54][P:60]([OH:51])(=[O:52])[O:57][P:59]([OH:49])(=[O:50])[O:53][CH2:18][C@@H:22]1[C@@H:27]([O:56][P:58]([OH:46])([OH:47])=[O:48])[C@@H:26]([OH:43])[C@H:32]([N:40]2[CH:21]=[N:39][C:25]3=[C:29]([NH2:34])[N:37]=[CH:20][N:38]=[C:30]32)[O:55]1)[OH:44])[OH:45])[OH:41]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)21
in models (compartimentalized) 24
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-77255
reactomeM:R-ALL-77255
CHEBI:57330
chebi:57330
IRFYVBULXZMEDE-DEEZISNZSA-J 		(2E)-dodecenoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
trans-dodec-2-enoyl-CoA(4-)

seed.compound:cpd02060
seedM:cpd02060
IRFYVBULXZMEDE-DEEZISNZSA-J 		(2E)-Dodecenoyl-CoA
(2E)-Dodec-2-enoyl-CoA
(2E)-dodec-2-enoyl-CoA
(2E)-dodecenoyl-CoA
2-trans-Dodecenoyl-CoA
2-trans-dodecenoyl-CoA
trans-Dodec-2-enoyl-CoA
trans-dd2coa
trans-dodec-2-enoyl-CoA

metacyc.compound:CPD-7222
metacycM:CPD-7222
IRFYVBULXZMEDE-DEEZISNZSA-J 		(2E)-dodec-2-enoyl-CoA
(2E)-dodecenoyl-CoA
2-trans-dodecenoyl-CoA
trans-dodec-2-enoyl-CoA

SLM:000000909
slm:000000909
IRFYVBULXZMEDE-DEEZISNZSA-J 		(2E)-dodecenoyl-CoA

kegg.compound:C03221
keggC:C03221
IRFYVBULXZMEDE-DEEZISNZSA-N 		2-trans-Dodecenoyl-CoA
(2E)-Dodec-2-enoyl-CoA
(2E)-Dodecenoyl-CoA

sabiork.compound:2706
sabiorkM:2706
IRFYVBULXZMEDE-DEEZISNZSA-N 		2-trans-Dodecenoyl-CoA
(2E)-Dodec-2-enoyl-CoA
(2E)-Dodecenoyl-CoA
trans-Dodec-2-enoyl-CoA
hmdb:HMDB0304089
IRFYVBULXZMEDE-DEEZISNZSA-N 		2-trans-dodecenoyl-CoA
(2E)-Dodec-2-enoyl-CoA
(2E)-Dodecenoyl-CoA
2-trans-Dodecenoyl-CoA
trans-dodec-2-enoyl-coa
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(2E)-dodec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

lipidmaps:LMFA07050176
lipidmapsM:LMFA07050176
IRFYVBULXZMEDE-DEEZISNZSA-N 		2E-Dodecenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 12:1

bigg.metabolite:dd2coa
biggM:dd2coa
IRFYVBULXZMEDE-DEEZISNZSA-J 		Trans-Dodec-2-enoyl-CoA

vmhM:dd2coa
vmhmetabolite:dd2coa
IRFYVBULXZMEDE-DEEZISNZSA-J 		trans-Dodec-2-enoyl-CoA
{[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(dodec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)me

CHEBI:15471
chebi:15471
IRFYVBULXZMEDE-DEEZISNZSA-N 		trans-dodec-2-enoyl-CoA
(2E)-Dodec-2-enoyl-CoA
(2E)-Dodecenoyl-CoA
2-trans-Dodecenoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-dodec-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

chebi:11489
chebi:1287
chebi:19790
biggM:M_dd2coa
keggC:M_C03221
seedM:M_cpd02060
vmhM:M_dd2coa 		secondary/obsolete/fantasy identifier