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phytanoyl-CoA(4-)

PropertiesImage
MNX_IDMNXM1104764 Image of MNXM1104764
referencevmhM:phytcoa
formulaC41H70N7O17P3S
global charge-4
mol weight1058.032
InChIKeyNRJQGHHZMSOUEN-HZLKACBZSA-J
InChIInChI=1S/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/p-4/t27-,28-,29+,30-,34-,35-,36+,40-/m1/s1
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CC(=O)SCCN=C([O-])CCN=C([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/C41H74N7O17P3S/c1-26(2)11-8-12-27(3)13-9-14-28(4)15-10-16-29(5)21-32(50)69-20-19-43-31(49)17-18-44-39(53)36(52)41(6,7)23-62-68(59,60)65-67(57,58)61-22-30-35(64-66(54,55)56)34(51)40(63-30)48-25-47-33-37(42)45-24-46-38(33)48/h24-30,34-36,40,51-52H,8-23H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t27-,28-,29+,30-,34-,35-,36+,40-/m1/s1 Image of MNXM1104764
SMILES (mnx)[CH3:1][CH:26]([CH3:2])[CH2:11][CH2:8][CH2:12][C@@H:27]([CH3:3])[CH2:13][CH2:9][CH2:14][C@@H:28]([CH3:4])[CH2:15][CH2:10][CH2:16][C@H:29]([CH3:5])[CH2:21][C:32](=[O:50])[S:69][CH2:20][CH2:19][N:43]=[C:31]([CH2:17][CH2:18][N:44]=[C:39]([C@@H:36]([C:41]([CH3:6])([CH3:7])[CH2:23][O:62][P:68]([OH:59])(=[O:60])[O:65][P:67]([OH:57])(=[O:58])[O:61][CH2:22][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:25]=[N:47][C:33]3=[C:37]([NH2:42])[N:45]=[CH:24][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)6
in models (compartimentalized) 9
Similar chemical compounds in external resources
IdentifierDescription

vmhM:phytcoa
vmhmetabolite:phytcoa
NRJQGHHZMSOUEN-HZLKACBZSA-J 		phytanoyl-CoA(4-)
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

bigg.metabolite:CE5122
biggM:CE5122
NRJQGHHZMSOUEN-ZJGVPSKGSA-J 		3(S)-phytanoyl-CoA

vmhM:CE5122
vmhmetabolite:CE5122
NRJQGHHZMSOUEN-ZJGVPSKGSA-J 		3(S)-phytanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]et

sabiork.compound:5973
sabiorkM:5973
kegg.compound:C02060
keggC:C02060
NRJQGHHZMSOUEN-ZJGVPSKGSA-J
NRJQGHHZMSOUEN-ZJGVPSKGSA-N 		Phytanoyl-CoA

bigg.metabolite:phytcoa
biggM:phytcoa
NRJQGHHZMSOUEN-ZJGVPSKGSA-J 		Phytanoyl-CoA(4-)
hmdb:HMDB0001359
NRJQGHHZMSOUEN-ZJGVPSKGSA-N 		Phytanoyl-CoA
3,7,11,15-Tetramethyl hexadecanoyl CoA
3,7,11,15-Tetramethyl hexadecanoyl coenzyme A
Phytanoyl CoA
Phytanoyl coenzyme A
Phytanoyl-coenzyme A
Phytanyl CoA
Phytanyl coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-2,2-dimethyl-3-({2-[(2-{[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

seed.compound:cpd01402
seedM:cpd01402
NRJQGHHZMSOUEN-ZJGVPSKGSA-J 		Phytanoyl-CoA
phytanoyl-CoA

metacyc.compound:CPD-206
metacycM:CPD-206
SLM:000389466
slm:000389466
NRJQGHHZMSOUEN-ZJGVPSKGSA-J 		phytanoyl-CoA

reactome:R-ALL-389615
reactomeM:R-ALL-389615
CHEBI:15538
chebi:15538
NRJQGHHZMSOUEN-ZJGVPSKGSA-N 		phytanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Phytanoyl-CoA

CHEBI:57391
chebi:57391
NRJQGHHZMSOUEN-ZJGVPSKGSA-J 		phytanoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,7,11,15-tetramethylhexadecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
phytanoyl-CoA(4-)

hmdb:HMDB0006504
hmdb:HMDB01359
hmdb:HMDB06504
chebi:14835
chebi:26113
chebi:8190
biggM:M_CE5122
biggM:M_phytcoa
keggC:M_C02060
seedM:M_cpd01402
vmhM:M_CE5122
vmhM:M_phytcoa 		secondary/obsolete/fantasy identifier