CHEBI:139754 - bhas#30-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#30-CoA
ChEBI ID CHEBI:139754
Definition CoA ester of bhas#30
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C44H78N7O22P3S
Net Charge 0
Average Mass 1182.113
Monoisotopic Mass 1181.41335
InChI InChI=1S/C44H78N7O22P3S/c1-27(69-43-31(54)22-30(53)28(2)70-43)15-13-11-9-7-5-6-8-10-12-14-16-29(52)21-34(56)77-20-19-46-33(55)17-18-47-41(59)38(58)44(3,4)24-68-76(65,66)73-75(63,64)67-23-32-37(72-74(60,61)62)36(57)42(71-32)51-26-50-35-39(45)48-25-49-40(35)51/h25-32,36-38,42-43,52-54,57-58H,5-24H2,1-4H3,(H,46,55)(H,47,59)(H,63,64)(H,65,66)(H2,45,48,49)(H2,60,61,62)/t27-,28+,29-,30-,31-,32-,36-,37-,38+,42-,43-/m1/s1
InChIKey WQGYPMZVURQWPT-HNRDPMOBSA-N
SMILES C[C@H](CCCCCCCCCCCC[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#30-CoA (CHEBI:139754) is a organic molecular entity (CHEBI:50860)