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CHEBI:139736 - bhas#1-CoA

Default Structure
ChEBI IDCHEBI:139736
ChEBI Namebhas#1-CoA
Stars
DefinitionCoA ester of bhas#1
SubmitterMichael Witting
DownloadsMolfile
FormulaC34H58N7O22P3S
Net Charge0
Average Mass1041.854
Monoisotopic Mass1041.25685
SMILESC[C@H](CC[C@H](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)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C34H58N7O22P3S/c1-17(59-33-21(44)12-20(43)18(2)60-33)5-6-19(42)11-24(46)67-10-9-36-23(45)7-8-37-31(49)28(48)34(3,4)14-58-66(55,56)63-65(53,54)57-13-22-27(62-64(50,51)52)26(47)32(61-22)41-16-40-25-29(35)38-15-39-30(25)41/h15-22,26-28,32-33,42-44,47-48H,5-14H2,1-4H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/t17-,18+,19+,20-,21-,22-,26-,27-,28+,32-,33-/m1/s1
InChIKeyVNRGWZVCJQQVTD-YYKFPHJGSA-N
ChEBI Ontology
Outgoing Relation(s)
bhas#1-CoA (CHEBI:139736) is a organic molecular entity (CHEBI:50860)