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7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM8125

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

formula

C₄₅H₆₆N₇O₂₀P₃S

charge

-4

mass

1149.33181

reference

chebi:132977

InChIKey

KJGXHAKCKWIECY-FMNMLSRDSA-J

InChI

InChI=1S/C45H70N7O20P3S/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/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,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]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:132977 chebi:132977	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA(4-) 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-)
seed.compound:cpd22040 seedM:cpd22040	3-oxo-delta4-cholyl-CoA 3-oxo-delta4-choloyl-CoA 7alpha,12alpha-dihydroxy-3-oxo-4-cholenoic acid 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA
kegg.compound:C21469 keggC:C21469	7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oyl-CoA
metacyc.compound:3-OXO-DELTA4-CHOLYL-COA metacycM:3-OXO-DELTA4-CHOLYL-COA	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA 3-dehydro-Delta4-choloyl-CoA
CHEBI:134364 chebi:134364	7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A
keggC:M_C21469 seedM:M_cpd22040	secondary/obsolete/fantasy identifier