CHEBI:166974 - IC-asc-ΔC9-CoA(4−)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 IC-asc-ΔC9-CoA(4−)
ChEBI ID CHEBI:166974
ChEBI ASCII Name IC-asc-DeltaC9-CoA(4-)
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C45H61N8O22P3S
Net Charge -4
Average Mass 1191.000
Monoisotopic Mass 1190.28559
InChI InChI=1S/C45H65N8O22P3S/c1-25(70-44-30(54)19-31(26(2)71-44)73-43(60)28-20-49-29-13-10-9-12-27(28)29)11-7-5-6-8-14-34(56)79-18-17-47-33(55)15-16-48-41(59)38(58)45(3,4)22-69-78(66,67)75-77(64,65)68-21-32-37(74-76(61,62)63)36(57)42(72-32)53-24-52-35-39(46)50-23-51-40(35)53/h8-10,12-14,20,23-26,30-32,36-38,42,44,49,54,57-58H,5-7,11,15-19,21-22H2,1-4H3,(H,47,55)(H,48,59)(H,64,65)(H,66,67)(H2,46,50,51)(H2,61,62,63)/p-4/b14-8+/t25-,26+,30-,31-,32-,36-,37-,38+,42-,44-/m1/s1
InChIKey ULAHBGLKYQKMTI-VSHRVGAASA-J
SMILES C(=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O)\CCCC[C@H](O[C@@H]4O[C@@H](C)[C@@H](C[C@H]4O)OC(C=5C=6C=CC=CC6NC5)=O)C
ChEBI Ontology
Outgoing IC-asc-ΔC9-CoA(4−) (CHEBI:166974) is a acyl-CoA(4−) (CHEBI:58342)
Synonym Source
IC-asc-ΔC9-CoA UniProt
Citations Waiting for Citations Types Sources
25775534 PubMed citation SUBMITTER
29863473 PubMed citation SUBMITTER