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

Properties

Image

Occurences in reactions

MNX_ID

MNXM10099

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

formula

C₄₅H₆₈N₇O₁₉P₃S

charge

-4

mass

1135.35255

reference

chebi:136701

InChIKey

DUXMITADCRRTKI-REQADMJUSA-J

InChI

InChI=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

SMILES

C[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]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:136701 chebi:136701	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	12alpha-Hydroxy-3-oxocholan-24-oyl-CoA
metacyc.compound:3-OXO-DEOXYCHOLYL-COA metacycM:3-OXO-DEOXYCHOLYL-COA	12alpha-hydroxy-3-oxocholan-24-oyl-CoA 3-dehydro-deoxycholoyl-CoA 3-oxo-deoxycholoyl-CoA
seed.compound:cpd22043 seedM:cpd22043	3-oxo-deoxycholyl-CoA 12alpha-hydroxy-3-oxocholan-24-oyl-CoA 3-dehydro-deoxycholoyl-CoA 3-oxo-deoxycholoyl-CoA
CHEBI:137537 chebi:137537	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