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CHEBI:165618 - Salicyl-CoA

ChEBI IDCHEBI:165618
ChEBI NameSalicyl-CoA
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42N7O17P3S
Net Charge0
Average Mass885.676
Monoisotopic Mass885.15707
SMILESCc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(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/C29H42N7O17P3S/c1-16-6-4-5-7-17(16)28(41)57-11-10-31-19(37)8-9-32-26(40)23(39)29(2,3)13-50-56(47,48)53-55(45,46)49-12-18-22(52-54(42,43)44)21(38)27(51-18)36-15-35-20-24(30)33-14-34-25(20)36/h4-7,14-15,18,21-23,27,38-39H,8-13H2,1-3H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,21-,22-,23?,27-/m1/s1
InChIKeyATOBVMVSPXOGBP-XJJJFWNASA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
Salicyl-CoA (CHEBI:165618) 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] 2-methylbenzenecarbothioate
Manual XrefsDatabases
35032079ChemSpider
LMFA07050367LIPID MAPS
HMDB0011636HMDB