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12alpha-hydroxy-3-oxocholan-24-oyl-CoA

PropertiesImage
MNX_IDMNXM10099 Image of MNXM10099
referencechebi:136701
formulaC45H68N7O19P3S
global charge-4
mol weight1136.058
InChIKeyDUXMITADCRRTKI-REQADMJUSA-J
InChIInChI=1S/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(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/h22-25,27-32,36-38,42,54,57-58H,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-,27+,28-,29+,30+,31-,32+,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]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/C45H72N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(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/h22-25,27-32,36-38,42,54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1 Image of MNXM10099
SMILES (mnx)[CH3:1][C@H:24]([CH2:6][CH2:11][C:34](=[O:56])[S:75][CH2:17][CH2:16][N:47]=[C:33]([CH2:13][CH2:15][N:48]=[C:41]([C@@H:38]([C:43]([CH3:2])([CH3:3])[CH2:21][O:68][P:74]([OH:65])(=[O:66])[O:71][P:73]([OH:63])(=[O:64])[O:67][CH2:20][C@@H:31]1[C@@H:37]([O:70][P:72]([OH:60])([OH:61])=[O:62])[C@@H:36]([OH:57])[C@H:42]([N:52]2[CH:23]=[N:51][C:35]3=[C:39]([NH2:46])[N:49]=[CH:22][N:50]=[C:40]32)[O:69]1)[OH:58])[OH:59])[OH:55])[C@H:28]1[CH2:9][CH2:10][C@H:29]2[C@@H:27]3[CH2:8][CH2:7][C@@H:25]4[CH2:18][C:26](=[O:53])[CH2:12][CH2:14][C@:44]4([CH3:4])[C@H:30]3[CH2:19][C@H:32]([OH:54])[C@:45]12[CH3:5]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)3
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:136701
chebi:136701
DUXMITADCRRTKI-REQADMJUSA-J 		12alpha-hydroxy-3-oxocholan-24-oyl-CoA
3-dehydrodeoxycholoyl-CoA(4-)
3-ketodeoxycholoyl-CoA(4-)
3-oxo-DC-CoA(4-)
3-oxodeoxycholoyl-CoA(4-)

kegg.compound:C21907
keggC:C21907
DUXMITADCRRTKI-REQADMJUSA-N 		12alpha-Hydroxy-3-oxocholan-24-oyl-CoA

metacyc.compound:3-OXO-DEOXYCHOLYL-COA
metacycM:3-OXO-DEOXYCHOLYL-COA
DUXMITADCRRTKI-REQADMJUSA-J 		12alpha-hydroxy-3-oxocholan-24-oyl-CoA
3-dehydro-deoxycholoyl-CoA
3-oxo-deoxycholoyl-CoA

SLM:000597904
slm:000597904
DUXMITADCRRTKI-REQADMJUSA-J 		3-oxo-deoxycholoyl-CoA

seed.compound:cpd22043
seedM:cpd22043
DUXMITADCRRTKI-REQADMJUSA-J 		3-oxo-deoxycholyl-CoA
12alpha-hydroxy-3-oxocholan-24-oyl-CoA
3-dehydro-deoxycholoyl-CoA
3-oxo-deoxycholoyl-CoA

CHEBI:137537
chebi:137537
DUXMITADCRRTKI-REQADMJUSA-N 		3-oxodeoxycholoyl-CoA
12alpha-hydroxy-3-oxo-5beta-cholan-24-oyl-CoA
12alpha-hydroxy-3-oxocholan-24-oyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(12alpha-hydroxy-3-oxo-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-dehydrodeoxycholoyl-CoA
3-ketodeoxycholoyl-CoA
3-oxo-DC-CoA
3-oxo-deoxycholoyl-CoA

keggC:M_C21907
seedM:M_cpd22043 		secondary/obsolete/fantasy identifier