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choloyl-CoA

MNXM730367 is deprecated and replaced by MNXM1104082

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104082

	#reac
in my sandbox	0
in MNXref (generic)	20
in models (compartimentalized)	22

formula

C₄₅H₇₀N₇O₂₀P₃S

charge

-4

mass

1153.36311

reference

chebi:57373

InChIKey

ZKWNOTQHFKYUNU-JGCIYWTLSA-J

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(56)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(35)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)/p-4/t23-,24+,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](C[C@H](O)[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:57373 chebi:57373	choloyl-CoA 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate} choloyl-CoA tetraanion choloyl-CoA(4-) choloyl-coenzyme A(4-) cholyl-CoA(4-) cholyl-coenzyme A(4-)
sabiork.compound:5808 sabiorkM:5808	Choloyl-CoA
bigg.metabolite:cholcoa biggM:cholcoa	Choloyl-CoA(4-)
seed.compound:cpd01237 seedM:cpd01237	Choloyl-CoA 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA choloyl-CoA cholyl-CoA
kegg.compound:C01794 keggC:C01794	Choloyl-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA
SLM:000000858 slm:000000858	choloyl-CoA
reactome:R-ALL-192356 reactomeM:R-ALL-192356 reactome:R-ALL-194122 reactomeM:R-ALL-194122 CHEBI:15519 chebi:15519	choloyl-CoA 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-coenzyme A Choloyl-CoA S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl)-CoA choloyl-coenzyme A cholyl-CoA cholyl-coenzyme A
metacyc.compound:CPD-202 metacycM:CPD-202	choloyl-CoA 3-alpha,7-alpha,12-alpha-trihydroxy-5-beta-cholanoyl-CoA 3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-24-oyl-CoA
chebi:13988 chebi:3671 chebi:37644 biggM:M_cholcoa keggC:M_C01794 seedM:M_cpd01237	secondary/obsolete/fantasy identifier