EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:84183 - 3-methylundecanoyl-CoA(4−)

ChEBI IDCHEBI:84183
ChEBI Name3-methylundecanoyl-CoA(4−)
Stars
ASCII Name3-methylundecanoyl-CoA(4-)
DefinitionA 3-methyl fatty acyl-CoA(4−) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-methylundecanoyl-CoA; major species at pH 7.3
Last Modified9 December 2015
Submitternhn
DownloadsMolfile
FormulaC33H54N7O17P3S
Net Charge-4
Average Mass945.816
Monoisotopic Mass945.25317
SMILESCCCCCCCCC(C)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/C33H58N7O17P3S/c1-5-6-7-8-9-10-11-21(2)16-24(42)61-15-14-35-23(41)12-13-36-31(45)28(44)33(3,4)18-54-60(51,52)57-59(49,50)53-17-22-27(56-58(46,47)48)26(43)32(55-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,43-44H,5-18H2,1-4H3,(H,35,41)(H,36,45)(H,49,50)(H,51,52)(H2,34,37,38)(H2,46,47,48)/p-4/t21?,22-,26-,27-,28+,32-/m1/s1
InChIKeyCEPVHZBZPCWHJZ-XIRPNGCASA-J
ChEBI Ontology
Outgoing Relation(s)
3-methylundecanoyl-CoA(4−) (CHEBI:84183) is a 3-methyl fatty acyl-CoA(4−) (CHEBI:83968)
3-methylundecanoyl-CoA(4−) (CHEBI:84183) is a medium-chain fatty acyl-CoA(4−) (CHEBI:90546)
3-methylundecanoyl-CoA(4−) (CHEBI:84183) is a saturated fatty acyl-CoA(4−) (CHEBI:77332)
3-methylundecanoyl-CoA(4−) (CHEBI:84183) is conjugate base of 3-methylundecanoyl-CoA (CHEBI:85075)
Incoming Relation(s)
2-hydroxy-3-methylundecanoyl-CoA(4−) (CHEBI:138632) has functional parent 3-methylundecanoyl-CoA(4−) (CHEBI:84183)
3-methylundecanoyl-CoA (CHEBI:85075) is conjugate acid of 3-methylundecanoyl-CoA(4−) (CHEBI:84183)
UniProt Name  Source
3-methylundecanoyl-CoAUniProt
Citations