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CHEBI:167100 - (7aS)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoA(4−)

ChEBI IDCHEBI:167100
ChEBI Name(7aS)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoA(4−)
Stars
ASCII Name(7aS)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoA(4-)
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC32H42N7O19P3S
Net Charge-4
Average Mass953.707
Monoisotopic Mass953.14910
SMILESCC(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)C1=C2CCC(=O)[C@@]2(C)CCC1=O
InChIInChI=1S/C32H46N7O19P3S/c1-31(2,25(44)28(45)35-9-7-20(42)34-10-11-62-30(46)21-16-4-5-19(41)32(16,3)8-6-17(21)40)13-55-61(52,53)58-60(50,51)54-12-18-24(57-59(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-15,18,23-25,29,43-44H,4-13H2,1-3H3,(H,34,42)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/p-4/t18-,23-,24-,25+,29-,32+/m1/s1
InChIKeyDSMYBMHDKFUSQW-MOQSZCTQSA-J
ChEBI Ontology
Outgoing Relation(s)
(7aS)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoA(4−) (CHEBI:167100) is a acyl-CoA(4−) (CHEBI:58342)
Synonym  Source
HIEC-CoA(4−)SUBMITTER
UniProt Name  Source
(7aS)-7a-methyl-1,5-dioxo-2,3,5,6,7,7a-hexahydro-1H-indene-carboxyl-CoAUniProt
Manual XrefsDatabases
CPD-21413MetaCyc
Citations