Search MNXref
 Feedback

(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA

PropertiesImage
MNX_IDMNXM1102106 Image of MNXM1102106
referencechebi:76464
formulaC45H66N7O17P3S
global charge-4
mol weight1102.044
InChIKeyMMZJVINJFSRJOK-CYNJBPNESA-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/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(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-,25-24+/t34-,38-,39-,40+,44-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC/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/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/h5-6,8-9,11-12,14-15,17-18,24-25,32-34,38-40,44,55-56H,4,7,10,13,16,19-23,26-31H2,1-3H3,(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-,25-24+/t34-,38-,39-,40+,44-/m1/s1 Image of MNXM1102106
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][CH2:20][CH2:21][CH2:22][CH2:23]/[CH:24]=[CH: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)4
in models (compartimentalized) 2
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76464
chebi:76464
MMZJVINJFSRJOK-CYNJBPNESA-J 		(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA(4-)
(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A(4-)
2trans,9cis,12cis,15cis,18cis,21cis-tetracosahexaenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,9,12,16,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

metacyc.compound:CPD-17383
metacycM:CPD-17383
seed.compound:cpd31969
seedM:cpd31969
SLM:000389638
slm:000389638
MMZJVINJFSRJOK-CYNJBPNESA-J 		(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA

CHEBI:76646
chebi:76646
MMZJVINJFSRJOK-CYNJBPNESA-N 		(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-CoA
(2E,9Z,12Z,15Z,18Z,21Z)-tetracosahexaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,9,12,16,18,21-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
hmdb:HMDB0060218
MMZJVINJFSRJOK-CYNJBPNESA-J 		2-trans-9,12,15,18,21-all-cis-Tetracosahexaenoyl-CoA
(2R)-4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid
(2R)-4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,9Z,12Z,15Z,18Z,21Z)-tetracosa-2,9,12,15,18,21-hexaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

bigg.metabolite:CE4816
biggM:CE4816
vmhM:CE4816
vmhmetabolite:CE4816
MMZJVINJFSRJOK-CYNJBPNESA-J 		2-trans-9,12,15,18,21-all-cis-tetracosahexaenoyl-CoA

hmdb:HMDB60218
biggM:M_CE4816
seedM:M_cpd31969
vmhM:M_CE4816 		secondary/obsolete/fantasy identifier