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3-oxocholest-4-en-26-oyl-CoA

MNXM8127 is deprecated and here replaced by MNXM737006
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM737006 Image of MNXM737006
referencechebi:78359
formulaC48H72N7O18P3S
global charge-4
mol weight1160.124
InChIKeyQHTNQHCVKNUPEI-OTVFJGRSSA-J
InChIInChI=1S/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)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/C48H76N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h22,25-28,31-35,38-40,44,58-59H,7-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/t27-,28?,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1 Image of MNXM737006
SMILES (mnx)[CH3:1][C@H:27]([CH2:8][CH2:7][CH2:9][CH:28]([CH3:2])[C:45](=[O:61])[S:77][CH2:21][CH2:20][N:50]=[C:36]([CH2:16][CH2:19][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:24][O:70][P:76]([OH:67])(=[O:68])[O:73][P:75]([OH:65])(=[O:66])[O:69][CH2:23][C@@H:35]1[C@@H:39]([O:72][P:74]([OH:62])([OH:63])=[O:64])[C@@H:38]([OH:58])[C@H:44]([N:55]2[CH:26]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:25][N:53]=[C:42]32)[O:71]1)[OH:59])[OH:60])[OH:57])[C@H:32]1[CH2:12][CH2:13][C@H:33]2[C@@H:31]3[CH2:11][CH2:10][C:29]4=[CH:22][C:30](=[O:56])[CH2:14][CH2:17][C@:47]4([CH3:5])[C@H:34]3[CH2:15][CH2:18][C@:48]12[CH3:6]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:78359
chebi:78359
QHTNQHCVKNUPEI-OTVFJGRSSA-J 		3-oxocholest-4-en-26-oyl-CoA
3-oxocholest-4-en-26-oyl-CoA(4-)
3-oxocholest-4-en-26-oyl-coenzyme A(4-)
Delta(4)-dafachronoyl-CoA(4-)
Delta(4)-dafachronoyl-coenzyme A(4-)

SLM:000389887
slm:000389887
QHTNQHCVKNUPEI-OTVFJGRSSA-J 		3-oxocholest-4-en-26-oyl-CoA
hmdb:HMDB0304152
QHTNQHCVKNUPEI-OTVFJGRSSA-J 		3-oxocholest-4-en-26-oyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-{2-[(2-{[(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(6R)-6-[(1S,2R,10S,11S,14R,15R)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
3-Oxocholest-4-en-26-oyl-CoA
3-Oxocholest-4-en-26-oyl-CoA(4-)
3-Oxocholest-4-en-26-oyl-coenzyme A(4-)
Delta(4)-Dafachronoyl-coenzyme A(4-)
delta(4)-dafachronoyl-CoA(4-)
delta(4)-dafachronoyl-coenzyme A(4-)

CHEBI:79273
chebi:79273
QHTNQHCVKNUPEI-OTVFJGRSSA-N 		Delta(4)-dafachronoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxocholest-4-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3-oxocholest-4-en-26-oyl-CoA
3-oxocholest-4-en-26-oyl-coenzyme A
Delta(4)-dafachronoyl-coenzyme A