Search MNXref
 Feedback

3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA

PropertiesImage
MNX_IDMNXM1104105 Image of MNXM1104105
referencechebi:58507
formulaC48H74N7O21P3S
global charge-4
mol weight1210.137
InChIKeyAWLXQJGPNLCTLM-YFXOTMPNSA-J
InChIInChI=1S/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/p-4/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
SMILESCC(C(=O)CC[C@@H](C)[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)C(=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-]
MNX internals
InChI (mnx)InChI=1/C48H78N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-30,32-34,36,38-40,44,56,58-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 Image of MNXM1104105
SMILES (mnx)[CH3:1][C@H:24]([CH2:7][CH2:10][C:31]([CH:25]([CH3:2])[C:45](=[O:64])[S:80][CH2:16][CH2:15][N:50]=[C:35]([CH2:12][CH2:14][N:51]=[C:43]([C@@H:40]([C:46]([CH3:3])([CH3:4])[CH2:21][O:73][P:79]([OH:70])(=[O:71])[O:76][P:78]([OH:68])(=[O:69])[O:72][CH2:20][C@@H:33]1[C@@H:39]([O:75][P:77]([OH:65])([OH:66])=[O:67])[C@@H:38]([OH:61])[C@H:44]([N:55]2[CH:23]=[N:54][C:37]3=[C:41]([NH2:49])[N:52]=[CH:22][N:53]=[C:42]32)[O:74]1)[OH:62])[OH:63])[OH:60])=[O:57])[C@H:28]1[CH2:8][CH2:9][C@H:29]2[C@H:36]3[C@H:30]([CH2:19][C@H:34]([OH:59])[C@:48]12[CH3:6])[C@@:47]1([CH3:5])[CH2:13][CH2:11][C@@H:27]([OH:56])[CH2:17][C@H:26]1[CH2:18][C@H:32]3[OH:58]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 10
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:58507
chebi:58507
AWLXQJGPNLCTLM-YFXOTMPNSA-J 		3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] diphosphate}
3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA tetraanion
3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A(4-)

vmhM:CE5169
vmhmetabolite:CE5169
AWLXQJGPNLCTLM-PYOWWJKJSA-J 		24-oxo-25(R)-trihydroxycoprostanoyl-CoA
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyl

lipidmaps:LMST01010216
lipidmapsM:LMST01010216
AWLXQJGPNLCTLM-YFXOTMPNSA-N 		3a,7a,12a-Trihydroxy-5b-24-oxocholestanoyl-CoA

bigg.metabolite:cholcoaone
biggM:cholcoaone
sabiork.compound:7937
sabiorkM:7937
AWLXQJGPNLCTLM-YFXOTMPNSA-J
AWLXQJGPNLCTLM-YFXOTMPNSA-N 		3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA

seed.compound:cpd03248
seedM:cpd03248
AWLXQJGPNLCTLM-YFXOTMPNSA-J 		3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA
24-keto,(25R)-trihydroxycholestanoyl-CoA
3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-beta-cholestanoyl CoA
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA
3alpha,7alpha,12alpha-trihydroxy-24-oxo-5-beta-cholestanoyl CoA
3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA
3alpha,7alpha,12alpha-trihydroxy-5beta-24-oxocholestanoyl-CoA
3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-one-CoA

kegg.compound:C05467
keggC:C05467
AWLXQJGPNLCTLM-YFXOTMPNSA-N 		3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA

metacyc.compound:CPD-7257
metacycM:CPD-7257
AWLXQJGPNLCTLM-YFXOTMPNSA-J 		3alpha,7alpha,12alpha-trihydroxy-24-oxo-5-beta-cholestanoyl CoA
24-keto,(25R)-trihydroxycholestanoyl-CoA
3-alpha,7-alpha,12-alpha-trihydroxy-24-oxo-5-beta-cholestanoyl CoA
3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestanoyl-CoA
3alpha,7alpha,12alpha-trihydroxy-5beta-24-oxocholestanoyl-CoA
3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-one-CoA

SLM:000399873
slm:000399873
AWLXQJGPNLCTLM-YFXOTMPNSA-J 		3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA

vmhM:cholcoaone
vmhmetabolite:cholcoaone
AWLXQJGPNLCTLM-PYOWWJKJSA-J 		3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-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-({2-methyl-3-oxo-6-[(1S,5R,7S,9R,11S,16S)-5,9,16-trihydroxy-2,15-dimethyl

reactome:R-ALL-192339
reactomeM:R-ALL-192339
CHEBI:27379
chebi:27379
AWLXQJGPNLCTLM-YFXOTMPNSA-N 		3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA
3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA
3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-coenzyme A

chebi:1693
chebi:20214
biggM:M_cholcoaone
keggC:M_C05467
seedM:M_cpd03248
vmhM:M_CE5169
vmhM:M_cholcoaone 		secondary/obsolete/fantasy identifier