CHEBI:139728 - bhas#14-CoA

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name bhas#14-CoA
ChEBI ID CHEBI:139728
Definition CoA ester of bhas#14
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C35H60N7O22P3S
Net Charge 0
Average Mass 1055.873
Monoisotopic Mass 1055.27250
InChI InChI=1S/C35H60N7O22P3S/c1-18(60-34-22(45)13-21(44)19(2)61-34)6-5-7-20(43)12-25(47)68-11-10-37-24(46)8-9-38-32(50)29(49)35(3,4)15-59-67(56,57)64-66(54,55)58-14-23-28(63-65(51,52)53)27(48)33(62-23)42-17-41-26-30(36)39-16-40-31(26)42/h16-23,27-29,33-34,43-45,48-49H,5-15H2,1-4H3,(H,37,46)(H,38,50)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t18-,19+,20-,21-,22-,23-,27-,28-,29+,33-,34-/m1/s1
InChIKey LMCNGJXGQWTHKD-SZMMRAMESA-N
SMILES C[C@H](CCC[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]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O
ChEBI Ontology
Outgoing bhas#14-CoA (CHEBI:139728) is a organic molecular entity (CHEBI:50860)