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deoxycholoyl-CoA

Properties

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Occurences in reactions

MNX_ID

MNXM1104465

	#reac
in my sandbox	0
in MNXref (generic)	15
in models (compartimentalized)	8

formula

C₄₅H₇₀N₇O₁₉P₃S

charge

-4

mass

1137.3682

reference

chebi:58810

InChIKey

YTGXPYMXYISPEB-SIQRDODDSA-J

InChI

InChI=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

SMILES

C[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](n2cnc3c(N)ncnc32)[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@@]21C

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Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:58810 chebi:58810	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	Deoxycholoyl-CoA
hmdb:HMDB0060236	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 Deoxycholoyl-coenzyme A Deoxycholyl-CoA Deoxycholyl-coenzyme A
seed.compound:cpd11228 seedM:cpd11228	Deoxycholoyl-CoA 3alpha,12alpha-dihydroxy-cholan-24-oyl-CoA deoxycholoyl-CoA deoxycholyl-CoA
SLM:000485700 slm:000485700	deoxycholoyl-CoA
CHEBI:50111 chebi:50111 lipidmaps:LMST04010456 lipidmapsM:LMST04010456	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	deoxycholoyl-CoA 3alpha,12alpha-dihydroxy-cholan-24-oyl-CoA
hmdb:HMDB60236 biggM:M_CE1589 keggC:M_C15560 seedM:M_cpd11228	secondary/obsolete/fantasy identifier