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Trans,cis,cis,cis,cis-2,12,15,18,21-tetracosapentaenoyl-CoA

MNXM161732 is deprecated and here replaced by MNXM1102086
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1102086 Image of MNXM1102086
referencebiggM:CE4853
formulaC45H68N7O17P3S
global charge-4
mol weight1104.06
InChIKeyPJWUUOREXKKLME-RMETWYQESA-J
InChIInChI=1S/C45H72N7O17P3S/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/h5-6,8-9,11-12,14-15,24-25,32-34,38-40,44,55-56H,4,7,10,13,16-23,26-31H2,1-3H3,(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-,25-24+/t34-,38+,39+,40-,44-/m0/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC/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=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
MNX internals
InChI (mnx)InChI=1/C45H72N7O17P3S/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/h5-6,8-9,11-12,14-15,24-25,32-34,38-40,44,55-56H,4,7,10,13,16-23,26-31H2,1-3H3,(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-,25-24+/t34-,38+,39+,40-,44-/m0/s1 Image of MNXM1102086
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][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)2
in models (compartimentalized) 4
Similar chemical compounds in external resources
IdentifierDescription

bigg.metabolite:CE4853
biggM:CE4853
PJWUUOREXKKLME-RMETWYQESA-J 		Trans,cis,cis,cis,cis-2,12,15,18,21-tetracosapentaenoyl-CoA
hmdb:HMDB0060223
PJWUUOREXKKLME-RMETWYQESA-N 		trans,cis,cis,cis,cis-2,12,15,18,21-Tetracosapentaenoyl-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,12Z,15Z,18Z,21Z)-tetracosa-2,12,15,18,21-pentaenoylsulfanyl]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,12Z,15Z,18Z,21Z)-tetracosa-2,12,15,18,21-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

hmdb:HMDB60223
biggM:M_CE4853 		secondary/obsolete/fantasy identifier