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(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA

MNXM732 is deprecated and here replaced by MNXM1106013
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1106013 Image of MNXM1106013
referencechebi:59807
formulaC48H76N7O21P3S
global charge-4
mol weight1212.153
InChIKeyPXHZOQNODUPJKC-MTLGCJAASA-J
InChIInChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILESC[C@H](CC[C@@H](O)[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-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 Image of MNXM1106013
SMILES (mnx)[CH3:1][C@H:24]([CH2:7][CH2:10][C@H:31]([C@@H:25]([CH3:2])[C:45](=[O:64])[S:80][CH2:16][CH2:15][N:50]=[C:35]([CH2:12][CH2:14][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:21][O:73][P:79]([OH:70])(=[O:71])[O:76][P:78]([OH:68])(=[O:69])[O:72][CH2:20][C@@H:33]1[C@@H:39]([O:75][P:77]([OH:65])([OH:66])=[O:67])[C@@H:38]([OH:61])[C@H:44]([N:55]2[CH:23]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:22][N:53]=[C:42]32)[O:74]1)[OH:62])[OH:63])[OH:60])[OH:57])[C@H:28]1[CH2:8][CH2:9][C@H:29]2[C@H:36]3[C@H:30]([CH2:19][C@H:34]([OH:59])[C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:13][CH2:11][C@@H:27]([OH:56])[CH2:17][C@H:26]1[CH2:18][C@H:32]3[OH:58]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)8
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:59807
chebi:59807
PXHZOQNODUPJKC-MTLGCJAASA-J 		(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA tetraanion
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}

seed.compound:cpd24766
seedM:cpd24766
PXHZOQNODUPJKC-MTLGCJAASA-J 		(24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl CoA

seed.compound:cpd11263
seedM:cpd11263
PXHZOQNODUPJKC-MTLGCJAASA-J 		(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26- oyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoA

kegg.compound:C15614
keggC:C15614
PXHZOQNODUPJKC-MTLGCJAASA-N 		(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoA

SLM:000485373
slm:000485373
PXHZOQNODUPJKC-MTLGCJAASA-J 		(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA

reactome:R-ALL-193422
reactomeM:R-ALL-193422
CHEBI:52050
chebi:52050
lipidmaps:LMST04030230
lipidmapsM:LMST04030230
PXHZOQNODUPJKC-MTLGCJAASA-N 		(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}

metacyc.compound:CPD-7275
metacycM:CPD-7275
PXHZOQNODUPJKC-MTLGCJAASA-J 		(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl CoA
(24R)-hydroxy,(25R)-trihydroxycholestanoyl-CoA
hmdb:HMDB0303963
PXHZOQNODUPJKC-MTLGCJAASA-J 		(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl CoA
(24R,25R)-3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-oyl-CoA
(24R,25R)-3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-oyl-CoA tetraanion
(24R,25R)-3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-oyl-CoA(4-)
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoA tetraanion
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA tetraanion
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-)
(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)-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-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]-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-3,3-dimethylbutanecarboximidate
hmdb:HMDB0062224
PXHZOQNODUPJKC-MTLGCJAASA-N 		(24R,25R)3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA
(24R,25R)-3a,7a,12a,24-Tetrahydroxy-5b-cholestan-26-oyl-CoA
(24R,25R)-3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestanoyl-CoA
(24R,25R)3a,7a,12a,24-Tetrahydroxy-5b-cholestanoyl-CoA
(2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid
(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(2-{[(2R,3R,6R)-3-hydroxy-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

bigg.metabolite:HC01459
biggM:HC01459
PXHZOQNODUPJKC-YZBUYOTGSA-J 		3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA

seed.compound:cpd03233
seedM:cpd03233
kegg.compound:C05450
keggC:C05450
PXHZOQNODUPJKC-YZBUYOTGSA-J
PXHZOQNODUPJKC-YZBUYOTGSA-N 		3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA

reactome:R-ALL-193741
reactomeM:R-ALL-193741
reactome:R-ALL-193793
reactomeM:R-ALL-193793
CHEBI:27458
chebi:27458
PXHZOQNODUPJKC-YZBUYOTGSA-N 		3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-coenzyme A
3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA

lipidmaps:LMST04030228
lipidmapsM:LMST04030228
PXHZOQNODUPJKC-YZBUYOTGSA-N 		3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-coenzyme A

hmdb:HMDB62224
chebi:1691
chebi:20213
biggM:M_HC01459
keggC:M_C05450
keggC:M_C15614
seedM:M_cpd03233
seedM:M_cpd11263
seedM:M_cpd24766 		secondary/obsolete/fantasy identifier