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3-oxochola-1,4-dien-22-oyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM10074

	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	2

formula

C₄₃H₆₀N₇O₁₈P₃S

charge

-4

mass

1087.29503

reference

chebi:83793

InChIKey

NNUYEQLFHWCXPC-ZKTJOKCMSA-J

InChI

InChI=1S/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/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@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[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:83793 chebi:83793	3-oxochola-1,4-dien-22-oyl-CoA 1,4-BNC-CoA(4-) 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-) 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A(4-)
seed.compound:cpd24019 seedM:cpd24019	1,4-BNC-CoA 3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA 3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA
SLM:000390140 slm:000390140	3-oxo-23,24-bisnor-chola-1,4-dienoyl-CoA
metacyc.compound:CPD-13739 metacycM:CPD-13739	3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA 1,4-BNC-CoA 3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA
CHEBI:84617 chebi:84617	3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A
seedM:M_cpd24019	secondary/obsolete/fantasy identifier