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3-oxo-(13Z,16Z,19Z)-docosatrienoyl-CoA

MNXM97177 is deprecated and here replaced by MNXM1103998
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1103998 Image of MNXM1103998
referencechebi:74329
formulaC43H66N7O18P3S
global charge-4
mol weight1094.021
InChIKeyUERYNYFAFQPKQI-TYDLXKLOSA-J
InChIInChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=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/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1 Image of MNXM1103998
SMILES (mnx)[CH3:1][CH2:4]/[CH:5]=[CH:6]\[CH2:7]/[CH:8]=[CH:9]\[CH2:10]/[CH:11]=[CH:12]\[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][C:31]([CH2:26][C:34](=[O:53])[S:72][CH2:25][CH2:24][N:45]=[C:33]([CH2:22][CH2:23][N:46]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:28][O:65][P:71]([OH:62])(=[O:63])[O:68][P:70]([OH:60])(=[O:61])[O:64][CH2:27][C@@H:32]1[C@@H:37]([O:67][P:69]([OH:57])([OH:58])=[O:59])[C@@H:36]([OH:54])[C@H:42]([N:50]2[CH:30]=[N:49][C:35]3=[C:39]([NH2:44])[N:47]=[CH:29][N:48]=[C:40]32)[O:66]1)[OH:55])[OH:56])[OH:52])=[O:51]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74329
chebi:74329
UERYNYFAFQPKQI-TYDLXKLOSA-J 		3-oxo-(13Z,16Z,19Z)-docosatrienoyl-CoA
(13Z,16Z,19Z)-3-ketodocosatrienoyl-CoA(4-)
(13Z,16Z,19Z)-3-ketodocosatrienoyl-coenzyme A(4-)
(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-)
(13Z,16Z,19Z)-3-oxodocosatrienoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] diphosphate}
3-keto-(13Z,16Z,19Z)-docosatrienoyl-CoA(4-)
3-oxo-(13Z,16Z,19Z)-docosatrienoyl-CoA(4-)
3-oxo-C22:3(omega-3)-CoA(4-)
3-oxo-all-cis-(omega-3)-docosatrienoyl-CoA(4-)
hmdb:HMDB0062367
UERYNYFAFQPKQI-TYDLXKLOSA-N 		(13Z,16Z,19Z)-3-Oxodocosatrienoyl-CoA
(13Z,16Z,19Z)-3-Ketodocosatrienoyl-CoA
(13Z,16Z,19Z)-3-Ketodocosatrienoyl-coenzyme A
(13Z,16Z,19Z)-3-Oxodocosatrienoyl-coenzyme A
3-Keto-docosa-13,16,19-all-cis-trienoyl-CoA
3-Oxo-all-cis-docosa-13,16,19-trienoyl-CoA
3-Oxo-all-cis-docosa-13,16,19-trienoyl-coenzyme A
3-Oxo-docosa-13,16,19-all-cis-trienoyl-CoA
3-oxo-C22:3(Omega-3)-CoA
3-oxo-all-cis-(Omega-3)-docosatrienoyl-CoA
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(13Z,16Z,19Z)-3-oxodocosa-13,16,19-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(13Z,16Z,19Z)-3-oxodocosa-13,16,19-trienoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

CHEBI:74608
chebi:74608
UERYNYFAFQPKQI-TYDLXKLOSA-N 		(13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA
(13Z,16Z,19Z)-3-ketodocosatrienoyl-CoA
(13Z,16Z,19Z)-3-ketodocosatrienoyl-coenzyme A
(13Z,16Z,19Z)-3-oxodocosatrienoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate}
3-oxo-C22:3(omega-3)-CoA
3-oxo-all-cis-(omega-3)-docosatrienoyl-CoA

bigg.metabolite:M00862
biggM:M00862
vmhM:M00862
vmhmetabolite:M00862
UERYNYFAFQPKQI-TYDLXKLOSA-J 		3-Oxo-Docosa-13,16,19-All-Cis-Trienoyl Coenzyme A

SLM:000000777
slm:000000777
UERYNYFAFQPKQI-TYDLXKLOSA-J 		3-oxo-(13Z,16Z,19Z)-docosatrienoyl-CoA

hmdb:HMDB62367
biggM:M_M00862
vmhM:M_M00862 		secondary/obsolete/fantasy identifier