CHEBI:139724 - bhas#12-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#12-CoA
ChEBI ID CHEBI:139724
Definition CoA ester of bhas#12
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C33H56N7O22P3S
Net Charge 0
Average Mass 1027.820
Monoisotopic Mass 1027.24120
InChI InChI=1S/C33H56N7O22P3S/c1-16(58-32-20(43)11-19(42)17(2)59-32)9-18(41)10-23(45)66-8-7-35-22(44)5-6-36-30(48)27(47)33(3,4)13-57-65(54,55)62-64(52,53)56-12-21-26(61-63(49,50)51)25(46)31(60-21)40-15-39-24-28(34)37-14-38-29(24)40/h14-21,25-27,31-32,41-43,46-47H,5-13H2,1-4H3,(H,35,44)(H,36,48)(H,52,53)(H,54,55)(H2,34,37,38)(H2,49,50,51)/t16-,17+,18-,19-,20-,21-,25-,26-,27+,31-,32-/m1/s1
InChIKey XBAWSFFIUSWJMC-FHHZALDKSA-N
SMILES C[C@H](C[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#12-CoA (CHEBI:139724) is a organic molecular entity (CHEBI:50860)