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3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM9983

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	1

formula

C₃₄H₄₈N₇O₁₉P₃S

charge

-4

mass

983.19605

reference

chebi:78357

InChIKey

IWNWMTZIJPUDPV-MDQHZGBLSA-J

InChI

InChI=1S/C34H52N7O19P3S/c1-33(2,28(47)31(48)37-11-9-23(44)36-12-13-64-24(45)7-4-18-19-5-6-22(43)34(19,3)10-8-20(18)42)15-57-63(54,55)60-62(52,53)56-14-21-27(59-61(49,50)51)26(46)32(58-21)41-17-40-25-29(35)38-16-39-30(25)41/h16-19,21,26-28,32,46-47H,4-15H2,1-3H3,(H,36,44)(H,37,48)(H,52,53)(H,54,55)(H2,35,38,39)(H2,49,50,51)/p-4/t18-,19-,21+,26+,27+,28-,32+,34-/m0/s1

SMILES

CC(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](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:78357 chebi:78357	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA(4-)
kegg.compound:C20838 keggC:C20838	3-[(3aS,4S,7aS)-7a-Methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA HIP-CoA
metacyc.compound:CPD-13754 metacycM:CPD-13754 seed.compound:cpd24027 seedM:cpd24027	3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA HIP-CoA
CHEBI:79246 chebi:79246	9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-CoA 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-CoA 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxooctahydro-1H-inden-4-yl]propanooyl-coenzyme A 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oyl-coenzyme A
keggC:M_C20838 seedM:M_cpd24027	secondary/obsolete/fantasy identifier