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CHEBI:71410 - 7-methyl-3-oxooct-6-enoyl-CoA(4−)

ChEBI IDCHEBI:71410
ChEBI Name7-methyl-3-oxooct-6-enoyl-CoA(4−)
Stars
ASCII Name7-methyl-3-oxooct-6-enoyl-CoA(4-)
DefinitionA 3-oxo-fatty acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3.
Last Modified8 March 2013
SubmitterKAX
DownloadsMolfile
FormulaC30H44N7O18P3S
Net Charge-4
Average Mass915.702
Monoisotopic Mass915.16983
SMILESCC(C)=CCCC(=O)CC(=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-]
InChIInChI=1S/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1
InChIKeyLPMIXVANMSEERY-FUEUKBNZSA-J
ChEBI Ontology
Outgoing Relation(s)
7-methyl-3-oxooct-6-enoyl-CoA(4−) (CHEBI:71410) is a 3-oxo-fatty acyl-CoA(4−) (CHEBI:57347)
7-methyl-3-oxooct-6-enoyl-CoA(4−) (CHEBI:71410) is conjugate base of 7-methyl-3-oxooct-6-enoyl-CoA (CHEBI:52043)
Incoming Relation(s)
7-methyl-3-oxooct-6-enoyl-CoA (CHEBI:52043) is conjugate acid of 7-methyl-3-oxooct-6-enoyl-CoA(4−) (CHEBI:71410)
IUPAC Name 
3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(7-methyl-3-oxooct-6-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] diphosphate}
Synonyms  Source
7-methyl-3-oxooct-6-enoyl-coenzyme A(4−)ChEBI
3-oxo-7-methyloct-6-enoyl-coenzyme A(4−)ChEBI
3-oxo-7-methyloct-6-enoyl-CoA(4−)ChEBI
UniProt Name  Source
7-methyl-3-oxooct-6-enoyl-CoAUniProt
Manual XrefsDatabases
CPD-12897MetaCyc