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(2R)-pristanoyl-CoA

MNXM35866 is deprecated and here replaced by MNXM734781
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM734781 Image of MNXM734781
referencechebi:77275
formulaC40H68N7O17P3S
global charge-4
mol weight1044.005
InChIKeyXYJPSQPVCBNZHT-RNTOLYROSA-J
InChIInChI=1S/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t26?,27?,28-,29-,32-,33-,34+,38-/m1/s1
SMILESCC(C)CCCC(C)CCCC(C)CCC[C@@H](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/C40H72N7O17P3S/c1-25(2)11-8-12-26(3)13-9-14-27(4)15-10-16-28(5)39(52)68-20-19-42-30(48)17-18-43-37(51)34(50)40(6,7)22-61-67(58,59)64-66(56,57)60-21-29-33(63-65(53,54)55)32(49)38(62-29)47-24-46-31-35(41)44-23-45-36(31)47/h23-29,32-34,38,49-50H,8-22H2,1-7H3,(H,42,48)(H,43,51)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/t26?,27?,28-,29-,32-,33-,34+,38-/m1/s1 Image of MNXM734781
SMILES (mnx)[CH3:1][CH:25]([CH3:2])[CH2:11][CH2:8][CH2:12][CH:26]([CH3:3])[CH2:13][CH2:9][CH2:14][CH:27]([CH3:4])[CH2:15][CH2:10][CH2:16][C@@H:28]([CH3:5])[C:39](=[O:52])[S:68][CH2:20][CH2:19][N:42]=[C:30]([CH2:17][CH2:18][N:43]=[C:37]([C@@H:34]([C:40]([CH3:6])([CH3:7])[CH2:22][O:61][P:67]([OH:58])(=[O:59])[O:64][P:66]([OH:56])(=[O:57])[O:60][CH2:21][C@@H:29]1[C@@H:33]([O:63][P:65]([OH:53])([OH:54])=[O:55])[C@@H:32]([OH:49])[C@H:38]([N:47]2[CH:24]=[N:46][C:31]3=[C:35]([NH2:41])[N:44]=[CH:23][N:45]=[C:36]32)[O:62]1)[OH:50])[OH:51])[OH:48]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 5
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77275
chebi:77275
XYJPSQPVCBNZHT-RNTOLYROSA-J 		(2R)-pristanoyl-CoA
(2R)-pristanoyl-CoA(4-)
(2R)-pristanoyl-coenzyme A(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2R)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}

bigg.metabolite:CE5126
biggM:CE5126
SLM:000389468
slm:000389468
XYJPSQPVCBNZHT-RNTOLYROSA-J 		(2R)-pristanoyl-CoA

CHEBI:77550
chebi:77550
XYJPSQPVCBNZHT-RNTOLYROSA-J 		(2R)-pristanoyl-CoA
(2R)-pristanoyl-coenzyme A
(2S)-2,6,10,14-tetramethylpentadecanoyl-CoA
(2S)-2,6,10,14-tetramethylpentadecanoyl-coenzyme A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(2R)-2,6,10,14-tetramethylpentadecanoylsulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}

vmhM:CE5126
vmhmetabolite:CE5126
XYJPSQPVCBNZHT-RNTOLYROSA-J 		(2R)-pristanoyl-CoA
(3S)-3-hydroxybutanoic acid

biggM:M_CE5126
vmhM:M_CE5126 		secondary/obsolete/fantasy identifier