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(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA

PropertiesImage
MNX_IDMNXM145963 Image of MNXM145963
referencechebi:76495
formulaC49H72N7O17P3S
global charge-4
mol weight1156.136
InChIKeyHPQINHSADAKRGK-DSARFXJESA-J
InChIInChI=1S/C49H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC/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/C49H76N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-40(58)77-33-32-51-39(57)30-31-52-47(61)44(60)49(2,3)35-70-76(67,68)73-75(65,66)69-34-38-43(72-74(62,63)64)42(59)48(71-38)56-37-55-41-45(50)53-36-54-46(41)56/h5-6,8-9,11-12,14-15,17-18,20-21,28-29,36-38,42-44,48,59-60H,4,7,10,13,16,19,22-27,30-35H2,1-3H3,(H,51,57)(H,52,61)(H,65,66)(H,67,68)(H2,50,53,54)(H2,62,63,64)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-,29-28+/t38-,42-,43-,44+,48-/m1/s1 Image of MNXM145963
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]/[CH:20]=[CH:21]\[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27]/[CH:28]=[CH:29]/[C:40](=[O:58])[S:77][CH2:33][CH2:32][N:51]=[C:39]([CH2:30][CH2:31][N:52]=[C:47]([C@@H:44]([C:49]([CH3:2])([CH3:3])[CH2:35][O:70][P:76]([OH:67])(=[O:68])[O:73][P:75]([OH:65])(=[O:66])[O:69][CH2:34][C@@H:38]1[C@@H:43]([O:72][P:74]([OH:62])([OH:63])=[O:64])[C@@H:42]([OH:59])[C@H:48]([N:56]2[CH:37]=[N:55][C:41]3=[C:45]([NH2:50])[N:53]=[CH:36][N:54]=[C:46]32)[O:71]1)[OH:60])[OH:61])[OH:57]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:76495
chebi:76495
HPQINHSADAKRGK-DSARFXJESA-J 		(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA
(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA(4-)
(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-coenzyme A(4-)
2trans,10cis,13cis,16cis,19cis,22cis,25cis-octacosaheptaenoyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-2,10,13,16,19,22,25-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] diphosphate}

SLM:000389658
slm:000389658
HPQINHSADAKRGK-DSARFXJESA-J 		(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA

CHEBI:76678
chebi:76678
HPQINHSADAKRGK-DSARFXJESA-N 		(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-CoA
(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosaheptaenoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-2,10,13,16,19,22,25-heptaenoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}