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(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA

PropertiesImage
MNX_IDMNXM145823 Image of MNXM145823
referencechebi:76458
formulaC41H60N7O17P3S
global charge-4
mol weight1047.952
InChIKeyPTROMSLVPFEIQJ-QPYOYMCKSA-J
InChIInChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCC/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/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,20-21,28-30,34-36,40,51-52H,4,7,10,13,16-19,22-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5-,9-8-,12-11-,15-14-,21-20+/t30-,34-,35-,36+,40-/m1/s1 Image of MNXM145823
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][CH2:17][CH2:18][CH2:19]/[CH:20]=[CH:21]/[C:32](=[O:50])[S:69][CH2:25][CH2:24][N:43]=[C:31]([CH2:22][CH2:23][N:44]=[C:39]([C@@H:36]([C:41]([CH3:2])([CH3:3])[CH2:27][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:26][C@@H:30]1[C@@H:35]([O:64][P:66]([OH:54])([OH:55])=[O:56])[C@@H:34]([OH:51])[C@H:40]([N:48]2[CH:29]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:28][N:46]=[C:38]32)[O:63]1)[OH:52])[OH:53])[OH:49]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76458
chebi:76458
PTROMSLVPFEIQJ-QPYOYMCKSA-J 		(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA
(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA(4-)
(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-coenzyme A(4-)
(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA(4-)
(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-coenzyme A(4-)
2trans,8cis,11cis,14cis,17cis-icosapentaenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000389634
slm:000389634
PTROMSLVPFEIQJ-QPYOYMCKSA-J 		(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA

seed.compound:cpd35900
seedM:cpd35900
PTROMSLVPFEIQJ-QPYOYMCKSA-J 		(2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenoyl-CoA
(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA

CHEBI:76641
chebi:76641
PTROMSLVPFEIQJ-QPYOYMCKSA-N 		(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA
(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-CoA
(2E,8Z,11Z,14Z,17Z)-eicosapentaenoyl-coenzyme A
(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

metacyc.compound:CPD-17264
metacycM:CPD-17264
PTROMSLVPFEIQJ-QPYOYMCKSA-J 		(2E,8Z,11Z,14Z,17Z)-icosapentaenoyl-CoA
(2E,8Z,11Z,14Z,17Z)-icosa-2,8,11,14,17-pentaenoyl-CoA

seedM:M_cpd35900 		secondary/obsolete/fantasy identifier