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9alpha-hydroxy-3-oxochola-1,4-dien-22-oyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM15118

	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	1

formula

C₄₃H₆₀N₇O₁₉P₃S

charge

-4

mass

1103.28995

reference

chebi:85547

InChIKey

LADHGLGIICSZTL-ISEMAQJJSA-J

InChI

InChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)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/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(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+/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@@]3(O)CC[C@@]21C

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:85547 chebi:85547	9alpha-hydroxy-3-oxochola-1,4-dien-22-oyl-CoA 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-) 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A(4-)
seed.compound:cpd24022 seedM:cpd24022	9alpha-hydroxy-1,4-BNC-CoA 9alpha-hydroxy-3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA 9alpha-hydroxy-3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA
SLM:000399865 slm:000399865	9alpha-hydroxy-3-oxo-23,24-bisnor-chola-1,4-dien-22-oyl-CoA
metacyc.compound:CPD-13743 metacycM:CPD-13743	9alpha-hydroxy-3-oxo-23,24-bisnorchol-1,4-dien-22-yl-CoA 9alpha-hydroxy-1,4-BNC-CoA 9alpha-hydroxy-3-one-23,24-bisnorchol-1,4-dien-22-yl-CoA
CHEBI:85907 chebi:85907	9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A
seedM:M_cpd24022	secondary/obsolete/fantasy identifier