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(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA

PropertiesImage
MNX_IDMNXM1104667 Image of MNXM1104667
referencechebi:74086
formulaC45H66N7O17P3S
global charge-4
mol weight1102.044
InChIKeyKRIFZIRXAAITHR-KWFBMMABSA-J
InChIInChI=1S/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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/C45H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,20-21,32-34,38-40,44,55-56H,4,7,10,13,16,19,22-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t34-,38-,39-,40+,44-/m1/s1 Image of MNXM1104667
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][C:36](=[O:54])[S:73][CH2:29][CH2:28][N:47]=[C:35]([CH2:26][CH2:27][N:48]=[C:43]([C@@H:40]([C:45]([CH3:2])([CH3:3])[CH2:31][O:66][P:72]([OH:63])(=[O:64])[O:69][P:71]([OH:61])(=[O:62])[O:65][CH2:30][C@@H:34]1[C@@H:39]([O:68][P:70]([OH:58])([OH:59])=[O:60])[C@@H:38]([OH:55])[C@H:44]([N:52]2[CH:33]=[N:51][C:37]3=[C:41]([NH2:46])[N:49]=[CH:32][N:50]=[C:42]32)[O:67]1)[OH:56])[OH:57])[OH:53]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)19
in models (compartimentalized) 13
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:74086
chebi:74086
KRIFZIRXAAITHR-KWFBMMABSA-J 		(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] diphosphate}

kegg.compound:C16168
keggC:C16168
KRIFZIRXAAITHR-KWFBMMABSA-N 		(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA

seed.compound:cpd14889
seedM:cpd14889
KRIFZIRXAAITHR-KWFBMMABSA-J 		(6Z,9Z,12Z,15Z,18Z,21Z)-Tetracosahexaenoyl-CoA
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl-CoA
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
all-cis6,-9,12,15,18,21-tetracosahexaenoyl-CoA
tetracosahexaenoyl-CoA

SLM:000389167
slm:000389167
KRIFZIRXAAITHR-KWFBMMABSA-J 		(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA

metacyc.compound:CPD-17385
metacycM:CPD-17385
KRIFZIRXAAITHR-KWFBMMABSA-J 		(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl-CoA
all-cis6,-9,12,15,18,21-tetracosahexaenoyl-CoA
tetracosahexaenoyl-CoA

reactome:R-ALL-2046047
reactomeM:R-ALL-2046047
reactome:R-ALL-2046054
reactomeM:R-ALL-2046054
CHEBI:63540
chebi:63540
KRIFZIRXAAITHR-KWFBMMABSA-N 		(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
24:6(n-3)
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate}
6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoyl-CoA
6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA
CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z))
all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA
tetracosahexaenoyl-CoA

lipidmaps:LMFA07050127
lipidmapsM:LMFA07050127
KRIFZIRXAAITHR-KWFBMMABSA-N 		(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
24:6(n-3)
6Z,9Z,12Z,15Z,18Z,21Z-Tetracosahexaenoyl-CoA
6Z,9Z,12Z,15Z,18Z,21Z-tetracosahexaenoyl-CoA
CoA 24:6
CoA(24:6(6Z,9Z,12Z,15Z,18Z,21Z))
all-cis-6,9,12,15,18,21-tetracosahexaenoyl-CoA
tetracosahexaenoyl-CoA

bigg.metabolite:tethex3coa
biggM:tethex3coa
KRIFZIRXAAITHR-KWFBMMABSA-J 		Tetracosahexaenoyl coenzyme A

vmhM:tethex3coa
vmhmetabolite:tethex3coa
KRIFZIRXAAITHR-KWFBMMABSA-J 		tetracosahexaenoyl coenzyme A
{[(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoylsulfanyl]ethy

biggM:M_tethex3coa
keggC:M_C16168
seedM:M_cpd14889
vmhM:M_tethex3coa 		secondary/obsolete/fantasy identifier