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(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA

PropertiesImage
MNX_IDMNXM145832 Image of MNXM145832
referencechebi:73871
formulaC45H66N7O18P3S
global charge-4
mol weight1118.043
InChIKeyUQPANOGFYCZRAV-AFQBPCMKSA-J
InChIInChI=1S/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C45H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4,7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1 Image of MNXM145832
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][C:33]([CH2:28][C:36](=[O:55])[S:74][CH2:27][CH2:26][N:47]=[C:35]([CH2:24][CH2:25][N:48]=[C:43]([C@@H:40]([C:45]([CH3:2])([CH3:3])[CH2:30][O:67][P:73]([OH:64])(=[O:65])[O:70][P:72]([OH:62])(=[O:63])[O:66][CH2:29][C@@H:34]1[C@@H:39]([O:69][P:71]([OH:59])([OH:60])=[O:61])[C@@H:38]([OH:56])[C@H:44]([N:52]2[CH:32]=[N:51][C:37]3=[C:41]([NH2:46])[N:49]=[CH:31][N:50]=[C:42]32)[O:68]1)[OH:57])[OH:58])[OH:54])=[O:53]
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:73871
chebi:73871
UQPANOGFYCZRAV-AFQBPCMKSA-J 		(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA
(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-)
(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-7,10,13,16,19,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}

seed.compound:cpd31724
seedM:cpd31724
UQPANOGFYCZRAV-AFQBPCMKSA-J 		(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-9,12,15,18,21-pentaenoyl-CoA
(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA
3-oxotetracosapentaenoyl-CoA
all-cis-9,12,15,18,21-3-oxotetracosapentaenoyl-CoA

metacyc.compound:CPD-17332
metacycM:CPD-17332
UQPANOGFYCZRAV-AFQBPCMKSA-J 		(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA
(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-9,12,15,18,21-pentaenoyl-CoA
3-oxotetracosapentaenoyl-CoA
all-cis-9,12,15,18,21-3-oxotetracosapentaenoyl-CoA

CHEBI:73876
chebi:73876
UQPANOGFYCZRAV-AFQBPCMKSA-N 		(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA
(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-7,10,13,16,19,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

lipidmaps:LMFA07050140
lipidmapsM:LMFA07050140
UQPANOGFYCZRAV-AFQBPCMKSA-N 		(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA
(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(9Z,12Z,15Z,18Z,21Z)-3-oxotetracosa-7,10,13,16,19,21-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
CoA 24:6
O

SLM:000000735
slm:000000735
UQPANOGFYCZRAV-AFQBPCMKSA-J 		3-oxo-(9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA

seedM:M_cpd31724 		secondary/obsolete/fantasy identifier