RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0153965
RefMet name	Choloyl-CoA
Systematic name	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({4-[(1S,5R,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
Synonyms	PubChem Synonyms
Sum Composition	CoA 24:4;O3	View other entries in RefMet with this sum composition
Exact mass	1157.392229 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C45H74N7O20P3S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37759 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(5 6)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(3 5)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23?,24?,25-,26?, 27+,28+,29-,30-,31+,34?,36-,37-,38?,42-,44?,45?/m1/s1
InChIKey	ZKWNOTQHFKYUNU-TVKZAFKCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(CCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)C1CC[C@H]2C3[C@H](C[C@@H](C12C)O)C1(C)CC[C@H](CC1C[C@H]3O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty esters
Sub Class	Acyl CoAs
Distribution of Choloyl-CoA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Choloyl-CoA
External Links
Pubchem CID	439573
ChEBI ID	15519
KEGG ID	C01794
HMDB ID	HMDB0001374
Chemspider ID	388658
MetaCyc ID	CPD-202
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Choloyl-CoA

Rxn ID	KEGG Reaction	Enzyme
R02794	ATP + Cholic acid + CoA <=> AMP + Diphosphate + Choloyl-CoA	Cholate:CoA ligase (AMP-forming)
R03718	Choloyl-CoA + Glycine <=> CoA + Glycocholate	Choloyl-CoA:glycine N-choloyltransferase
R03719	Propanoyl-CoA + Choloyl-CoA <=> CoA + 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA	3alpha,7alpha,12alpha-trihydroxy-5beta-cholanoyl-CoA:propanoyl-CoA C-acyltransferase
R03720	Choloyl-CoA + Taurine <=> CoA + Taurocholate	Choloyl-CoA:glycine N-choloyltransferase
R07296	Choloyl-CoA + H2O <=> Cholic acid + CoA	choloyl-CoA hydrolase

Table of KEGG human pathways containing Choloyl-CoA

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	5
hsa00430	Taurine and hypotaurine metabolism	1