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

Properties

Image

Occurences in reactions

MNX_ID

MNXM1103883

	#reac
in my sandbox	0
in MNXref (generic)	9
in models (compartimentalized)	8

formula

C₄₈H₇₆N₇O₂₀P₃S

charge

-4

mass

1195.41006

reference

chebi:77251

InChIKey

MNYDLIUNNOCPHG-SEGQUPMDSA-J

InChI

InChI=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

SMILES

C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:77251 chebi:77251	(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	(25S)-3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl-CoA
hmdb:HMDB0060307	(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	(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	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
lipidmaps:LMST04030233 lipidmapsM:LMST04030233	(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	(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	(25S)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoyl-CoA (25S)-trihydroxy-5beta-cholestanoyl-CoA trihydroxycoprostanoyl-CoA
bigg.metabolite:CE5166 biggM:CE5166	25(S)-Trihydroxycoprostanoyl Coenzyme A
bigg.metabolite:cholcoas biggM:cholcoas	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