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3-oxo-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA

PropertiesImage
MNX_IDMNXM146083 Image of MNXM146083
referencechebi:74311
formulaC49H72N7O18P3S
global charge-4
mol weight1172.135
InChIKeyZGSDUFJFPPNTJJ-WWHNOTAJSA-J
InChIInChI=1S/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=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/C49H76N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-37(57)32-40(59)78-31-30-51-39(58)28-29-52-47(62)44(61)49(2,3)34-71-77(68,69)74-76(66,67)70-33-38-43(73-75(63,64)65)42(60)48(72-38)56-36-55-41-45(50)53-35-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,35-36,38,42-44,48,60-61H,4,7,10,13,16,19,22-34H2,1-3H3,(H,51,58)(H,52,62)(H,66,67)(H,68,69)(H2,50,53,54)(H2,63,64,65)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t38-,42-,43-,44+,48-/m1/s1 Image of MNXM146083
SMILES (mnx)[CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13]/[CH:14]=[CH:15]\[CH2:16]/[CH:17]=[CH:18]\[CH2:19]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][C:37]([CH2:32][C:40](=[O:59])[S:78][CH2:31][CH2:30][N:51]=[C:39]([CH2:28][CH2:29][N:52]=[C:47]([C@@H:44]([C:49]([CH3:2])([CH3:3])[CH2:34][O:71][P:77]([OH:68])(=[O:69])[O:74][P:76]([OH:66])(=[O:67])[O:70][CH2:33][C@@H:38]1[C@@H:43]([O:73][P:75]([OH:63])([OH:64])=[O:65])[C@@H:42]([OH:60])[C@H:48]([N:56]2[CH:36]=[N:55][C:41]3=[C:45]([NH2:50])[N:53]=[CH:35][N:54]=[C:46]32)[O:72]1)[OH:61])[OH:62])[OH:58])=[O:57]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 1
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74311
chebi:74311
ZGSDUFJFPPNTJJ-WWHNOTAJSA-J 		3-oxo-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA
(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-CoA(4-)
(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-coenzyme A(4-)
(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA(4-)
(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
3-keto-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)
3-oxo-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA(4-)
3-oxo-C28:6(omega-3)-CoA(4-)
3-oxo-all-cis-(omega-3)-octacosahexaenoyl-CoA(4-)

CHEBI:74588
chebi:74588
ZGSDUFJFPPNTJJ-WWHNOTAJSA-N 		(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-CoA
(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-CoA
(10Z,13Z,16Z,19Z,22Z,25Z)-3-ketooctacosahexaenoyl-coenzyme A
(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosahexaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(10Z,13Z,16Z,19Z,22Z,25Z)-3-oxooctacosa-10,13,16,19,22,25-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
3-oxo-C28:6(omega-3)-CoA

SLM:000000767
slm:000000767
ZGSDUFJFPPNTJJ-WWHNOTAJSA-J 		3-oxo-(10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA