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CHEBI:177266 - Malonyl-CoA semialdehyde

ChEBI IDCHEBI:177266
ChEBI NameMalonyl-CoA semialdehyde
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H38N7O18P3S
Net Charge0
Average Mass837.588
Monoisotopic Mass837.12069
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(O)C(=O)NCCC(=O)NCCSC(=O)CC=O
InChIInChI=1S/C24H38N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h7,11-13,17-19,23,35-36H,3-6,8-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19?,23-/m1/s1
InChIKeyNMEYBPUHJHMRHU-UXYNFSPESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) liver (BTO:0000759) Article Strain: C57BL/6J [EFO:0000606]
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
Malonyl-CoA semialdehyde (CHEBI:177266) is a acyl-CoA (CHEBI:17984)
IUPAC Name 
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-oxopropanethioate
Manual XrefsDatabases
HMDB0002170HMDB
C05989KEGG COMPOUND
CPD-17259MetaCyc
LMFA07050347LIPID MAPS
389702ChemSpider