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17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA

MNXM164066 is deprecated and replaced by MNXM10076

Properties

Image

Occurences in reactions

MNX_ID

MNXM10076

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

formula

C₄₃H₆₂N₇O₁₉P₃S

charge

-4

mass

1105.3056

reference

metacycM:CPD-13752

InChIKey

UDFHRLPTSACVPG-MAONIQODSA-J

InChI

InChI=1S/C43H66N7O19P3S/c1-23(43(57)14-10-28-26-7-6-24-18-25(51)8-12-41(24,4)27(26)9-13-42(28,43)5)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h18,21-23,26-29,32-34,38,53-54,57H,6-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/p-4/t23-,26-,27+,28+,29-,32-,33-,34+,38-,41+,42+,43+/m1/s1

SMILES

C[C@H](C(=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@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=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
metacyc.compound:CPD-13752 metacycM:CPD-13752	17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA 3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA
SLM:000485400 slm:000485400	17-hydroxy-3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA
CHEBI:86028 chebi:86028	17-hydroxy-3-oxochol-4-en-22-oyl-CoA 17-hydroxy-3-ketopregn-4-en-20-carboxy-CoA(4-) 17-hydroxy-3-ketopregn-4-en-20-carboxy-coenzyme A(4-) 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA(4-) 17-hydroxy-3-oxopregn-4-en-20-carboxy-coenzyme A(4-)
CHEBI:86308 chebi:86308	17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA 17-hydroxy-3-ketopregn-4-en-20-carboxy-CoA 17-hydroxy-3-ketopregn-4-en-20-carboxy-coenzyme A 17-hydroxy-3-oxopregn-4-en-20-carboxy-coenzyme A
seed.compound:cpd24026 seedM:cpd24026	3-oxo-23,24-bisnorchol-4-en-17-ol-22-oyl-CoA 17-hydroxy-3-oxo-4-pregnane-20-carboxyl-CoA
seedM:M_cpd24026	secondary/obsolete/fantasy identifier