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(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA

PropertiesImage
MNX_IDMNXM1103883 Image of MNXM1103883
referencechebi:77251
formulaC48H76N7O20P3S
global charge-4
mol weight1196.154
InChIKeyMNYDLIUNNOCPHG-SEGQUPMDSA-J
InChIInChI=1S/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)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](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-])[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/C48H80N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)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 MNXM1103883
SMILES (mnx)[CH3:1][C@H:25]([CH2:8][CH2:7][CH2:9][C@H:26]([CH3:2])[C:45](=[O:63])[S:79][CH2:17][CH2:16][N:50]=[C:35]([CH2:13][CH2:15][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:33]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])[C@H:29]1[CH2:10][CH2:11][C@H:30]2[C@H:36]3[C@H:31]([CH2:20][C@H:34]([OH:58])[C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:14][CH2:12][C@@H:28]([OH:56])[CH2:18][C@H:27]1[CH2:19][C@H:32]3[OH:57]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)9
in models (compartimentalized) 8
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:77251
chebi:77251
MNYDLIUNNOCPHG-SEGQUPMDSA-J 		(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA(4-)
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-coenzyme A(4-)
(25S)-THCA-CoA(4-)
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] diphosphate}

kegg.compound:C17343
keggC:C17343
MNYDLIUNNOCPHG-SEGQUPMDSA-N 		(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
hmdb:HMDB0060307
MNYDLIUNNOCPHG-SEGQUPMDSA-N 		(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
(25S)-3,7,12-Trihydroxycoprostanoyl-CoA
(25S)-3a,7a,12a-Trihydroxy-5b-cholestan-26-oyl-CoA
(25S)-3a,7a,12a-Trihydroxy-5b-cholestanoyl-CoA
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
(25S)-THCA-CoA
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosa-2,6,9,12,15,18-hexaenoyl-CoA
(2E,6Z,9Z,12Z,15Z,18Z)-Tetracosahexaenoyl-coenzyme A
(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-3,3-dimethyl-N-{2-[(2-{[(2S,6R)-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)-C-hydroxycarbonimidoyl]ethyl}butanimidic 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-3,3-dimethyl-N-{2-[(2-{[(2S,6R)-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)-C-hydroxycarbonimidoyl]ethyl}butanimidic acid

seed.compound:cpd17481
seedM:cpd17481
MNYDLIUNNOCPHG-SEGQUPMDSA-J 		(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
(25S)-trihydroxy-5beta-cholestanoyl-CoA
trihydroxycoprostanoyl-CoA

SLM:000485380
slm:000485380
MNYDLIUNNOCPHG-SEGQUPMDSA-J 		(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA

lipidmaps:LMST04030233
lipidmapsM:LMST04030233
MNYDLIUNNOCPHG-SEGQUPMDSA-N 		(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
(25S)-3,7,12-trihydroxycoprostanoyl-CoA
(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
(25S)-THCA-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}

reactome:R-ALL-192316
reactomeM:R-ALL-192316
CHEBI:37643
chebi:37643
MNYDLIUNNOCPHG-SEGQUPMDSA-N 		(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
(25S)-3,7,12-trihydroxycoprostanoyl-CoA
(25S)-THCA-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}

metacyc.compound:CPD-10505
metacycM:CPD-10505
MNYDLIUNNOCPHG-SEGQUPMDSA-J 		(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA
(25S)-trihydroxy-5beta-cholestanoyl-CoA
trihydroxycoprostanoyl-CoA

bigg.metabolite:CE5166
biggM:CE5166
MNYDLIUNNOCPHG-SEGQUPMDSA-J 		25(S)-Trihydroxycoprostanoyl Coenzyme A

bigg.metabolite:cholcoas
biggM:cholcoas
MNYDLIUNNOCPHG-SEGQUPMDSA-J 		3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA(S)

hmdb:HMDB60307
biggM:M_CE5166
biggM:M_cholcoas
keggC:M_C17343
seedM:M_cpd17481 		secondary/obsolete/fantasy identifier