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(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA

PropertiesImage
MNX_IDMNXM145975 Image of MNXM145975
referencechebi:76471
formulaC51H78N7O17P3S
global charge-4
mol weight1186.206
InChIKeyLMOWYHIJZNHOAB-MYOGIKSTSA-J
InChIInChI=1S/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC/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/C51H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-42(60)79-35-34-53-41(59)32-33-54-49(63)46(62)51(2,3)37-72-78(69,70)75-77(67,68)71-36-40-45(74-76(64,65)66)44(61)50(73-40)58-39-57-43-47(52)55-38-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,30-31,38-40,44-46,50,61-62H,4,7,10,13,16,19-29,32-37H2,1-3H3,(H,53,59)(H,54,63)(H,67,68)(H,69,70)(H2,52,55,56)(H2,64,65,66)/b6-5-,9-8-,12-11-,15-14-,18-17-,31-30+/t40-,44-,45-,46+,50-/m1/s1 Image of MNXM145975
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][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]/[CH:30]=[CH:31]/[C:42](=[O:60])[S:79][CH2:35][CH2:34][N:53]=[C:41]([CH2:32][CH2:33][N:54]=[C:49]([C@@H:46]([C:51]([CH3:2])([CH3:3])[CH2:37][O:72][P:78]([OH:69])(=[O:70])[O:75][P:77]([OH:67])(=[O:68])[O:71][CH2:36][C@@H:40]1[C@@H:45]([O:74][P:76]([OH:64])([OH:65])=[O:66])[C@@H:44]([OH:61])[C@H:50]([N:58]2[CH:39]=[N:57][C:43]3=[C:47]([NH2:52])[N:55]=[CH:38][N:56]=[C:48]32)[O:73]1)[OH:62])[OH:63])[OH:59]
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Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76471
chebi:76471
LMOWYHIJZNHOAB-MYOGIKSTSA-J 		(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-)
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A(4-)
2trans,15cis,18cis,21cis,24cis,27cis-triacontahexaenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z,18Z,21Z,24Z,27Z)-triaconta-2,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000389645
slm:000389645
LMOWYHIJZNHOAB-MYOGIKSTSA-J 		(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA

CHEBI:76656
chebi:76656
LMOWYHIJZNHOAB-MYOGIKSTSA-N 		(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,15Z,18Z,21Z,24Z,27Z)-triaconta-2,15,18,21,24,27-hexaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}