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3-oxocholan-24-oyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM164267

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₄₅H₆₈N₇O₁₈P₃S

charge

-4

mass

1119.35763

reference

chebi:136703

InChIKey

URZYEVFFDFMJGU-BEVXJUHISA-J

InChI

InChI=1S/C45H72N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,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]3CC[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:136703 chebi:136703	3-oxocholan-24-oyl-CoA 3-dehydrolithocholoyl-CoA(4-) 3-ketolithocholoyl-CoA(4-) 3-oxo-LC-CoA(4-) 3-oxo-lithocholyl-CoA(4-) 3-oxocholan-24-oyl-CoA(4-)
kegg.compound:C21905 keggC:C21905	3-Oxocholan-24-oyl-CoA
metacyc.compound:CPD-18823 metacycM:CPD-18823 seed.compound:cpd32695 seedM:cpd32695	3-oxocholan-24-oyl-CoA
CHEBI:137539 chebi:137539	3-oxocholan-24-oyl-CoA 3-dehydrolithocholoyl-CoA 3-ketolithocholoyl-CoA 3-oxo-5beta-cholan-24-oyl-CoA 3-oxo-LC-CoA 3-oxo-lithocholoyl-CoA 3-oxolithocholoyl-CoA
keggC:M_C21905 seedM:M_cpd32695	secondary/obsolete/fantasy identifier