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choloyl-CoA

PropertiesImage
MNX_IDMNXM1104082 Image of MNXM1104082
referencechebi:57373
formulaC45H70N7O20P3S
global charge-4
mol weight1154.073
InChIKeyZKWNOTQHFKYUNU-JGCIYWTLSA-J
InChIInChI=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
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]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/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)/t23-,24+,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 Image of MNXM1104082
SMILES (mnx)[CH3:1][C@H:23]([CH2:6][CH2:9][C:33](=[O:57])[S:76][CH2:15][CH2:14][N:47]=[C:32]([CH2:11][CH2:13][N:48]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:20][O:69][P:75]([OH:66])(=[O:67])[O:72][P:74]([OH:64])(=[O:65])[O:68][CH2:19][C@@H:30]1[C@@H:37]([O:71][P:73]([OH:61])([OH:62])=[O:63])[C@@H:36]([OH:58])[C@H:42]([N:52]2[CH:22]=[N:51][C:35]3=[C:39]([NH2:46])[N:49]=[CH:21][N:50]=[C:40]32)[O:70]1)[OH:59])[OH:60])[OH:56])[C@H:26]1[CH2:7][CH2:8][C@H:27]2[C@H:34]3[C@H:28]([CH2:18][C@H:31]([OH:55])[C@:45]12[CH3:5])[C@@:44]1([CH3:4])[CH2:12][CH2:10][C@@H:25]([OH:53])[CH2:16][C@H:24]1[CH2:17][C@H:29]3[OH:54]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)20
in models (compartimentalized) 21
Similar chemical compounds in external resources
IdentifierDescription

reactome:R-ALL-192356
reactomeM:R-ALL-192356
reactome:R-ALL-194122
reactomeM:R-ALL-194122
CHEBI:57373
chebi:57373
ZKWNOTQHFKYUNU-JGCIYWTLSA-J 		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
ZKWNOTQHFKYUNU-JGCIYWTLSA-N 		Choloyl-CoA

bigg.metabolite:cholcoa
biggM:cholcoa
ZKWNOTQHFKYUNU-JGCIYWTLSA-J 		Choloyl-CoA(4-)

seed.compound:cpd01237
seedM:cpd01237
ZKWNOTQHFKYUNU-JGCIYWTLSA-J 		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
ZKWNOTQHFKYUNU-JGCIYWTLSA-N 		Choloyl-CoA
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholan-24-one-CoA
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanoyl-CoA

SLM:000000858
slm:000000858
ZKWNOTQHFKYUNU-JGCIYWTLSA-J 		choloyl-CoA

vmhM:cholcoa
vmhmetabolite:cholcoa
ZKWNOTQHFKYUNU-JGCIYWTLSA-J 		choloyl-CoA(4-)
{[(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

CHEBI:15519
chebi:15519
ZKWNOTQHFKYUNU-JGCIYWTLSA-N 		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
ZKWNOTQHFKYUNU-JGCIYWTLSA-J 		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
vmhM:M_cholcoa 		secondary/obsolete/fantasy identifier