CHEBI:143791 - isophthalyl-CoA(5−)

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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 isophthalyl-CoA(5−)
ChEBI ID CHEBI:143791
ChEBI ASCII Name isophthalyl-CoA(5-)
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C29H35N7O19P3S
Net Charge -5
Average Mass 910.610
Monoisotopic Mass 910.09487
InChI InChI=1S/C29H40N7O19P3S/c1-29(2,22(39)25(40)32-7-6-18(37)31-8-9-59-28(43)16-5-3-4-15(10-16)27(41)42)12-52-58(49,50)55-57(47,48)51-11-17-21(54-56(44,45)46)20(38)26(53-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-5,10,13-14,17,20-22,26,38-39H,6-9,11-12H2,1-2H3,(H,31,37)(H,32,40)(H,41,42)(H,47,48)(H,49,50)(H2,30,33,34)(H2,44,45,46)/p-5/t17-,20-,21-,22+,26-/m1/s1
InChIKey ADQGBGKUUIGXEU-TYHXJLICSA-I
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=CC(=C4)C([O-])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing isophthalyl-CoA(5−) (CHEBI:143791) is a acyl-CoA oxoanion (CHEBI:58946)
Synonym Source
isophthalyl-CoA UniProt
Manual Xref Database
CPD-22372 MetaCyc accession
View more database links
Citation
Junghare M, Spiteller D, Schink B (2019)
Anaerobic degradation of xenobiotic isophthalate by the fermenting bacterium Syntrophorhabdus aromaticivorans.
The ISME journal 13, 1252-1268 (Source: SUBMITTER) [PubMed:30647456]
[show Abstract]