CHEBI:139826 - bhos#9-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#9-CoA(4-)
ChEBI ID CHEBI:139826
Definition Conjugate base of bhos#9-CoA
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C32H50N7O22P3S
Net Charge -4
Average Mass 1009.762
Monoisotopic Mass 1009.19644
InChI InChI=1S/C32H54N7O22P3S/c1-16-18(41)11-19(42)31(58-16)55-8-5-17(40)10-22(44)65-9-7-34-21(43)4-6-35-29(47)26(46)32(2,3)13-57-64(53,54)61-63(51,52)56-12-20-25(60-62(48,49)50)24(45)30(59-20)39-15-38-23-27(33)36-14-37-28(23)39/h14-20,24-26,30-31,40-42,45-46H,4-13H2,1-3H3,(H,34,43)(H,35,47)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/p-4/t16-,17+,18+,19+,20+,24+,25+,26-,30+,31+/m0/s1
InChIKey TWKBKZFHWVXQLR-FLBLPZDGSA-J
SMILES C[C@@H]1O[C@@H](OCC[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#9-CoA(4-) (CHEBI:139826) is a organic molecular entity (CHEBI:50860)