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

Properties

Image

Occurences in reactions

MNX_ID

MNXM10313

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	2

formula

C₃₄H₅₀N₇O₁₉P₃S

charge

-4

mass

985.2117

reference

chebi:83738

InChIKey

AKNIQSRWPADUMX-ODLRQIBISA-J

InChI

InChI=1S/C34H54N7O19P3S/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/h16-21,26-28,32,42,46-47H,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-,20+,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]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:83738 chebi:83738	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]propanoyl-CoA 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA(4-) 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxooctahydro-1H-inden-4-yl]propanoyl-CoA(4-) 5alpha-OH-HIP-CoA(4-)
metacyc.compound:CPD-13755 metacycM:CPD-13755	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]propanoyl-CoA 5OH-HIP-CoA
CHEBI:84601 chebi:84601	3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxooctahydro-1H-inden-4-yl]propanoyl-coenzyme A 5-alpha-OH-HIP-CoA 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1-oxo-octahydro-1H-inden-4-yl]propanoyl-CoA
seed.compound:cpd24028 seedM:cpd24028	5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoyl-CoA 5OH-HIP-CoA
seedM:M_cpd24028	secondary/obsolete/fantasy identifier