CHEBI:139736 - bhas#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 bhas#1-CoA
ChEBI ID CHEBI:139736
Definition CoA ester of bhas#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/c1-17(59-33-21(44)12-20(43)18(2)60-33)5-6-19(42)11-24(46)67-10-9-36-23(45)7-8-37-31(49)28(48)34(3,4)14-58-66(55,56)63-65(53,54)57-13-22-27(62-64(50,51)52)26(47)32(61-22)41-16-40-25-29(35)38-15-39-30(25)41/h15-22,26-28,32-33,42-44,47-48H,5-14H2,1-4H3,(H,36,45)(H,37,49)(H,53,54)(H,55,56)(H2,35,38,39)(H2,50,51,52)/t17-,18+,19+,20-,21-,22-,26-,27-,28+,32-,33-/m1/s1
InChIKey VNRGWZVCJQQVTD-YYKFPHJGSA-N
SMILES C[C@H](CC[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#1-CoA (CHEBI:139736) is a organic molecular entity (CHEBI:50860)