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chenodeoxycholoyl-CoA

MNXM726653 is deprecated and replaced by MNXM1103837

Properties

Image

Occurences in reactions

MNX_ID

MNXM1103837

	#reac
in my sandbox	0
in MNXref (generic)	17
in models (compartimentalized)	25

formula

C₄₅H₇₀N₇O₁₉P₃S

charge

-4

mass

1137.3682

reference

chebi:62989

InChIKey

IIWDDMINEZBCTG-RUAADODMSA-J

InChI

InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(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/h22-31,34,36-38,42,53-54,57-58H,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-,34+,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]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:62989 chebi:62989	chenodeoxycholoyl-CoA chenodeoxycholoyl-CoA(4-) chenodeoxycholoyl-coenzyme A(4-)
bigg.metabolite:dcholcoa biggM:dcholcoa	Chenodeoxycholoyl coenzyme a
sabiork.compound:2771 sabiorkM:2771	Chenodeoxycholoyl-CoA
kegg.compound:C05337 keggC:C05337	Chenodeoxycholoyl-CoA 3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA
seed.compound:cpd03164 seedM:cpd03164	Chenodeoxycholoyl-CoA 3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA 3alpha,7alpha-dihydroxy-5beta-cholanoyl-CoA chenodeoxychololyl-CoA chenodeoxycholoyl-CoA
bigg.metabolite:dgcholcoa biggM:dgcholcoa	Chenodeoxyglycocholoyl-CoA
SLM:000000860 slm:000000860	chenodeoxycholoyl-CoA
reactome:R-ALL-193472 reactomeM:R-ALL-193472 reactome:R-ALL-194126 reactomeM:R-ALL-194126 CHEBI:28701 chebi:28701	chenodeoxycholoyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3alpha,7alpha-dihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} 3alpha,7alpha-Dihydroxy-5beta-cholanoyl-CoA Chenodeoxycholoyl-CoA chenodeoxycholoyl-coenzyme A
metacyc.compound:CPD-10556 metacycM:CPD-10556	chenodeoxycholoyl-CoA 3alpha,7alpha-dihydroxy-5beta-cholanoyl-CoA chenodeoxychololyl-CoA
chebi:23095 chebi:3589 biggM:M_dcholcoa biggM:M_dgcholcoa keggC:M_C05337 seedM:M_cpd03164	secondary/obsolete/fantasy identifier