CHEBI:139791 - bhos#1-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 bhos#1-CoA
ChEBI ID CHEBI:139791
Definition CoA ester of bhos#1
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C34H58N7O22P3S
Net Charge 0
Average Mass 1041.847
Monoisotopic Mass 1041.25685
InChI InChI=1S/C34H58N7O22P3S/c1-18-20(43)13-21(44)33(60-18)57-10-5-4-6-19(42)12-24(46)67-11-9-36-23(45)7-8-37-31(49)28(48)34(2,3)15-59-66(55,56)63-65(53,54)58-14-22-27(62-64(50,51)52)26(47)32(61-22)41-17-40-25-29(35)38-16-39-30(25)41/h16-22,26-28,32-33,42-44,47-48H,4-15H2,1-3H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/t18-,19+,20+,21+,22+,26+,27+,28-,32+,33+/m0/s1
InChIKey ITWURHMOIIHFHO-ZLNILRLQSA-N
SMILES C[C@@H]1O[C@@H](OCCCC[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#1-CoA (CHEBI:139791) is a organic molecular entity (CHEBI:50860)