CHEBI:139807 - bhos#28-CoA(4-)

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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 bhos#28-CoA(4-)
ChEBI ID CHEBI:139807
Definition Conjugate base of bhos#28-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
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Formula C43H72N7O22P3S
Net Charge -4
Average Mass 1164.055
Monoisotopic Mass 1163.36859
InChI InChI=1S/C43H76N7O22P3S/c1-27-29(52)22-30(53)42(69-27)66-19-14-12-10-8-6-4-5-7-9-11-13-15-28(51)21-33(55)76-20-18-45-32(54)16-17-46-40(58)37(57)43(2,3)24-68-75(64,65)72-74(62,63)67-23-31-36(71-73(59,60)61)35(56)41(70-31)50-26-49-34-38(44)47-25-48-39(34)50/h25-31,35-37,41-42,51-53,56-57H,4-24H2,1-3H3,(H,45,54)(H,46,58)(H,62,63)(H,64,65)(H2,44,47,48)(H2,59,60,61)/p-4/t27-,28+,29+,30+,31+,35+,36+,37-,41+,42+/m0/s1
InChIKey NGTVXMSKJMSUCD-QRQHIKOXSA-J
SMILES C[C@@H]1O[C@@H](OCCCCCCCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O
ChEBI Ontology
Outgoing bhos#28-CoA(4-) (CHEBI:139807) is a organic molecular entity (CHEBI:50860)