CHEBI:139760 - bhas#34-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#34-CoA
ChEBI ID CHEBI:139760
Definition CoA ester of bhas#34
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C46H82N7O22P3S
Net Charge 0
Average Mass 1210.166
Monoisotopic Mass 1209.44465
InChI InChI=1S/C46H82N7O22P3S/c1-29(71-45-33(56)24-32(55)30(2)72-45)17-15-13-11-9-7-5-6-8-10-12-14-16-18-31(54)23-36(58)79-22-21-48-35(57)19-20-49-43(61)40(60)46(3,4)26-70-78(67,68)75-77(65,66)69-25-34-39(74-76(62,63)64)38(59)44(73-34)53-28-52-37-41(47)50-27-51-42(37)53/h27-34,38-40,44-45,54-56,59-60H,5-26H2,1-4H3,(H,48,57)(H,49,61)(H,65,66)(H,67,68)(H2,47,50,51)(H2,62,63,64)/t29-,30+,31-,32-,33-,34-,38-,39-,40+,44-,45-/m1/s1
InChIKey WIDCLROOGINGDA-DXSSGSNISA-N
SMILES C[C@H](CCCCCCCCCCCCCC[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#34-CoA (CHEBI:139760) is a organic molecular entity (CHEBI:50860)