Search MNXref
SystemsX.ch
The Swiss Initiative in Systems Biology
 Feedback

7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA

PropertiesImageOccurences in reactions
MNX_IDMNXM10094Image of MNXM10094
#reac
in my sandbox 0
in MNXref (generic)4
in models (compartimentalized) 0
formulaC45H68N7O20P3S
charge-4
mass1151.34746
referencechebi:136700
InChIKeyDABYNUYNLLSQQV-QROUSYAVSA-J
InChIInChI=1S/C45H72N7O20P3S/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/h21-24,26-31,34,36-38,42,54-55,58-59H,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+,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](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)CCC(=O)C[C@H]1C[C@H]3O
Parent-child relations graph
 Deprecated MNXref IDs graph
Similar chemical compounds in external resources
IdentifierDescription
CHEBI:136700
chebi:136700 		7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA
3-dehydrocholyl-CoA(4-)
3-oxo-cholyl-CoA(4-)
3-oxocholoyl-CoA(4-)
metacyc.compound:3-OXO-CHOLYL-COA
metacycM:3-OXO-CHOLYL-COA 		3-dehydrocholoyl-CoA
7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA
seed.compound:cpd22039
seedM:cpd22039 		3-oxo-choloyl-CoA
3-oxo-cholyl-CoA
3-oxocholoyl-CoA
7-alpha,12-alpha-dihydroxy-3-oxo-4-cholenyl-CoA
7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA
lipidmaps:LMST04010457
lipidmapsM:LMST04010457 		3-oxo-cholyl-CoA
3-oxo-choloyl-CoA
7-alpha,12-alpha-dihydroxy-3-oxo-4-cholenyl-CoA
[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-[2-[4-(7,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoylsulfanyl]ethylamino]-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate
CHEBI:137534
chebi:137534 		3-oxocholoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
3-dehydrocholyl-CoA
3-ketocholyl-CoA
3-oxo-cholyl-CoA
7alpha,12alpha-dihydroxy-3-oxo-5beta-cholan-24-oyl-CoA
kegg.compound:C21910
keggC:C21910 		7alpha,12alpha-Dihydroxy-3-oxochol-24-oyl-CoA
3-Oxocholoyl-CoA
keggC:M_C21910
seedM:M_cpd22039 		secondary/obsolete/fantasy identifier