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3-oxo-(9Z,12Z)-octadecadienoyl-CoA

PropertiesImage
MNX_IDMNXM149530 Image of MNXM149530
referencechebi:74013
formulaC39H60N7O18P3S
global charge-4
mol weight1039.929
InChIKeyXROJENOQBXZHJA-RRNJGNTNSA-J
InChIInChI=1S/C39H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-26,28,32-34,38,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1
SMILESCCCCC/C=C\C/C=C\CCCCCC(=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/C39H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h8-9,11-12,25-26,28,32-34,38,50-51H,4-7,10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/b9-8-,12-11-/t28-,32-,33-,34+,38-/m1/s1 Image of MNXM149530
SMILES (mnx)[CH3:1][CH2:4][CH2:5][CH2:6][CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][C:27]([CH2:22][C:30](=[O:49])[S:68][CH2:21][CH2:20][N:41]=[C:29]([CH2:18][CH2:19][N:42]=[C:37]([C@@H:34]([C:39]([CH3:2])([CH3:3])[CH2:24][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:23][C@@H:28]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:50])[C@H:38]([N:46]2[CH:26]=[N:45][C:31]3=[C:35]([NH2:40])[N:43]=[CH:25][N:44]=[C:36]32)[O:62]1)[OH:51])[OH:52])[OH:48])=[O:47]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74013
chebi:74013
XROJENOQBXZHJA-RRNJGNTNSA-J 		3-oxo-(9Z,12Z)-octadecadienoyl-CoA
(9Z,12Z)-3-ketolinoleoyl-CoA(4-)
(9Z,12Z)-3-ketolinoleoyl-coenzyme A(4-)
(9Z,12Z)-3-oxolinoleoyl-CoA(4-)
(9Z,12Z)-3-oxolinoleoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-3-oxooctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
3-keto-(9Z,12Z)-linoleoyl-CoA(4-)
3-keto-(9Z,12Z)-octadecadienoyl-CoA(4-)
3-oxo-(9Z,12Z)-linoleoyl-coenzyme A(4-)
3-oxo-(9Z,12Z)-octadecadienoyl-CoA(4-)

CHEBI:74090
chebi:74090
XROJENOQBXZHJA-RRNJGNTNSA-N 		(9Z,12Z)-3-oxolinoleoyl-CoA
(9Z,12Z)-3-ketolinoleoyl-CoA
(9Z,12Z)-3-ketolinoleoyl-coenzyme A
(9Z,12Z)-3-oxolinoleoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-3-oxooctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050136
lipidmapsM:LMFA07050136
XROJENOQBXZHJA-RRNJGNTNSA-N 		(9Z,12Z)-3-oxolinoleoyl-CoA
(9Z,12Z)-3-ketolinoleoyl-CoA
(9Z,12Z)-3-ketolinoleoyl-coenzyme A
(9Z,12Z)-3-oxolinoleoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(9Z,12Z)-3-oxooctadeca-9,12-dienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
CoA 18:3
O

vmhM:CE0713
vmhmetabolite:CE0713
XROJENOQBXZHJA-RRNJGNTNSA-J 		3-oxolinoleoyl-CoA

bigg.metabolite:CE0713
biggM:CE0713
XROJENOQBXZHJA-RRNJGNTNSA-J 		3-oxolinoleoyl-CoA
3-oxo-(9Z,12Z)-9,12-Octadecadienoyl CoA

biggM:M_CE0713
vmhM:M_CE0713 		secondary/obsolete/fantasy identifier