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

MNXM3395 is deprecated and here replaced by MNXM1104176
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1104176 Image of MNXM1104176
referencechebi:87702
formulaC48H76N7O20P3S
global charge-4
mol weight1196.154
InChIKeySZBMUAIJWNJARR-UIZKVWQNSA-J
InChIInChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,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]3CC[C@]12C
MNX internals
InChI (mnx)InChI=1/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1 Image of MNXM1104176
SMILES (mnx)[CH3:1][C@H:25]([CH2:7][CH2:10][C@H:32]([C@@H:26]([CH3:2])[C:45](=[O:63])[S:79][CH2:18][CH2:17][N:50]=[C:35]([CH2:13][CH2:16][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:22][O:72][P:78]([OH:69])(=[O:70])[O:75][P:77]([OH:67])(=[O:68])[O:71][CH2:21][C@@H:34]1[C@@H:39]([O:74][P:76]([OH:64])([OH:65])=[O:66])[C@@H:38]([OH:60])[C@H:44]([N:55]2[CH:24]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:23][N:53]=[C:42]32)[O:73]1)[OH:61])[OH:62])[OH:59])[OH:57])[C@H:29]1[CH2:8][CH2:9][C@H:30]2[C@H:36]3[C@H:31]([CH2:12][CH2:15][C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:14][CH2:11][C@@H:28]([OH:56])[CH2:19][C@H:27]1[CH2:20][C@H:33]3[OH:58]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:87702
chebi:87702
SZBMUAIJWNJARR-UIZKVWQNSA-J 		(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A(4-)

kegg.compound:C05448
keggC:C05448
SZBMUAIJWNJARR-UIZKVWQNSA-N 		(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestan-26-oyl-CoA
hmdb:HMDB0062743
SZBMUAIJWNJARR-UIZKVWQNSA-N 		(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3a,7a,24-Trihydroxy-5b-cholestan-26-oyl-CoA
(24R,25R)-3a,7a,24-Trihydroxy-5b-cholestan-26-oyl-coenzyme A
(24R,25R)-3alpha,7alpha,24-Trihydroxy-5beta-cholestan-26-oyl-coenzyme A
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[({[(3R)-3-({2-[(2-{[(2R,3R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxyphosphonic acid
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-({2-[(2-{[(2R,3R,6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

CHEBI:88065
chebi:88065
SZBMUAIJWNJARR-UIZKVWQNSA-N 		(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A

metacyc.compound:CPD-10590
metacycM:CPD-10590
seed.compound:cpd22728
seedM:cpd22728
SZBMUAIJWNJARR-UIZKVWQNSA-J 		(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl CoA
hmdb:HMDB0303964
SZBMUAIJWNJARR-LUAYSRQUSA-J 		(24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestanoyl 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,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-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,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl]sulfanyl}ethyl)carboximidato]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate

lipidmaps:LMST04030234
lipidmapsM:LMST04030234
SZBMUAIJWNJARR-LUAYSRQUSA-N 		3 alpha,7 alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-3-hydroxy-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid

bigg.metabolite:thcholoylcoa
biggM:thcholoylcoa
seed.compound:cpd03231
seedM:cpd03231
SZBMUAIJWNJARR-LUAYSRQUSA-J 		3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA

reactome:R-ALL-193732
reactomeM:R-ALL-193732
reactome:R-ALL-193739
reactomeM:R-ALL-193739
CHEBI:27403
chebi:27403
SZBMUAIJWNJARR-LUAYSRQUSA-N 		3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoA
3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-coenzyme A

hmdb:HMDB62743
chebi:1701
chebi:20225
biggM:M_thcholoylcoa
keggC:M_C05448
seedM:M_cpd03231
seedM:M_cpd22728 		secondary/obsolete/fantasy identifier