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deoxycholoyl-CoA

PropertiesImage
MNX_IDMNXM1104465 Image of MNXM1104465
referencechebi:58810
formulaC45H70N7O19P3S
global charge-4
mol weight1138.074
InChIKeyYTGXPYMXYISPEB-SIQRDODDSA-J
InChIInChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
SMILESC[C@H](CCC(=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]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-32,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,26-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 Image of MNXM1104465
SMILES (mnx)[CH3:1][C@H:24]([CH2:6][CH2:11][C:34](=[O:56])[S:75][CH2:17][CH2:16][N:47]=[C:33]([CH2:13][CH2:15][N:48]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:21][O:68][P:74]([OH:65])(=[O:66])[O:71][P:73]([OH:63])(=[O:64])[O:67][CH2:20][C@@H:31]1[C@@H:37]([O:70][P:72]([OH:60])([OH:61])=[O:62])[C@@H:36]([OH:57])[C@H:42]([N:52]2[CH:23]=[N:51][C:35]3=[C:39]([NH2:46])[N:49]=[CH:22][N:50]=[C:40]32)[O:69]1)[OH:58])[OH:59])[OH:55])[C@H:28]1[CH2:9][CH2:10][C@H:29]2[C@@H:27]3[CH2:8][CH2:7][C@@H:25]4[CH2:18][C@H:26]([OH:53])[CH2:12][CH2:14][C@:44]4([CH3:4])[C@H:30]3[CH2:19][C@H:32]([OH:54])[C@:45]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)15
in models (compartimentalized) 6
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58810
chebi:58810
YTGXPYMXYISPEB-SIQRDODDSA-J 		deoxycholoyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] diphosphate}
deoxycholoyl-CoA tetraanion
deoxycholoyl-CoA(4-)
deoxycholoyl-coenzyme A(4-)
deoxycholyl-CoA(4-)
deoxycholyl-coenzyme A(4-)

bigg.metabolite:CE1589
biggM:CE1589
sabiork.compound:23257
sabiorkM:23257
kegg.compound:C15560
keggC:C15560
YTGXPYMXYISPEB-SIQRDODDSA-J
YTGXPYMXYISPEB-SIQRDODDSA-N 		Deoxycholoyl-CoA
hmdb:HMDB0060236
YTGXPYMXYISPEB-SIQRDODDSA-N 		Deoxycholoyl-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)-N-{2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-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]-N-{2-[(2-{[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanimidic acid
2-Dimethylaminoethyl phosphate
2-Dimethylaminoethyl phosphoric acid
Demanyl phosphate
Demanyl phosphoric acid
Deoxycholoyl-coenzyme A
Deoxycholyl-CoA
Deoxycholyl-coenzyme A
N,N-Dimethylethanolamine phosphoric acid
Phosphate, mono(2-(dimethylamino)ethyl) ester
Phosphoric acid, mono(2-(dimethylamino)ethyl) ester

seed.compound:cpd11228
seedM:cpd11228
YTGXPYMXYISPEB-SIQRDODDSA-J 		Deoxycholoyl-CoA
3alpha,12alpha-dihydroxy-cholan-24-oyl-CoA
deoxycholoyl-CoA
deoxycholyl-CoA

SLM:000485700
slm:000485700
YTGXPYMXYISPEB-SIQRDODDSA-J 		deoxycholoyl-CoA

CHEBI:50111
chebi:50111
lipidmaps:LMST04010456
lipidmapsM:LMST04010456
YTGXPYMXYISPEB-SIQRDODDSA-N 		deoxycholoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3alpha,12alpha-dihydroxy-5beta-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
deoxycholoyl-coenzyme A
deoxycholyl-CoA
deoxycholyl-coenzyme A

metacyc.compound:DEOXYCHOLYL-COA
metacycM:DEOXYCHOLYL-COA
YTGXPYMXYISPEB-VYNAGMGFSA-J 		deoxycholoyl-CoA
3alpha,12alpha-dihydroxy-cholan-24-oyl-CoA

vmhM:CE1589
vmhmetabolite:CE1589
YTGXPYMXYISPEB-SIQRDODDSA-J 		deoxycholoyl-CoA
4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol

hmdb:HMDB60236
biggM:M_CE1589
keggC:M_C15560
seedM:M_cpd11228
vmhM:M_CE1589 		secondary/obsolete/fantasy identifier