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

PropertiesImage
MNX_IDMNXM10094 Image of MNXM10094
referencechebi:136700
formulaC45H68N7O20P3S
global charge-4
mol weight1152.057
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](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]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
MNX internals
InChI (mnx)InChI=1/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)/t23-,24+,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 Image of MNXM10094
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:25](=[O: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)4
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:136700
chebi:136700
DABYNUYNLLSQQV-QROUSYAVSA-J 		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
DABYNUYNLLSQQV-QROUSYAVSA-J 		3-dehydrocholoyl-CoA
7alpha,12alpha-dihydroxy-3-oxochol-24-oyl-CoA

SLM:000597903
slm:000597903
DABYNUYNLLSQQV-QROUSYAVSA-J 		3-oxo-choloyl-CoA

seed.compound:cpd22039
seedM:cpd22039
DABYNUYNLLSQQV-QROUSYAVSA-J 		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
DABYNUYNLLSQQV-QROUSYAVSA-N 		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
DABYNUYNLLSQQV-QROUSYAVSA-N 		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
DABYNUYNLLSQQV-QROUSYAVSA-N 		7alpha,12alpha-Dihydroxy-3-oxochol-24-oyl-CoA
3-Oxocholoyl-CoA

keggC:M_C21910
seedM:M_cpd22039 		secondary/obsolete/fantasy identifier