CHEBI:15468 - 3'-dephospho-CoA

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ChEBI Name 3'-dephospho-CoA
ChEBI ID CHEBI:15468
Definition An adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:41614, CHEBI:11793, CHEBI:14124, CHEBI:23642, CHEBI:4436
Supplier Information
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Formula C21H35N7O13P2S
Net Charge 0
Average Mass 687.55550
Monoisotopic Mass 687.149
InChI InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
InChIKey KDTSHFARGAKYJN-IBOSZNHHSA-N
SMILES CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS
Metabolite of Species Details
Mus musculus (NCBI:10090) Source: BioModels - MODEL1507180067 See: PubMed
Escherichia coli (NCBI:562) See: DOI
Escherichia coli (NCBI:562) See: PubMed
Homo sapiens (NCBI:9606) See: PubMed
Roles Classification
Biological Role(s): Escherichia coli metabolite
Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3'-dephospho-CoA (CHEBI:15468) has functional parent coenzyme A (CHEBI:15346)
3'-dephospho-CoA (CHEBI:15468) has role Escherichia coli metabolite (CHEBI:76971)
3'-dephospho-CoA (CHEBI:15468) has role human metabolite (CHEBI:77746)
3'-dephospho-CoA (CHEBI:15468) has role mouse metabolite (CHEBI:75771)
3'-dephospho-CoA (CHEBI:15468) is a adenosine 5'-phosphate (CHEBI:37096)
3'-dephospho-CoA (CHEBI:15468) is conjugate acid of 3'-dephospho-CoA(2−) (CHEBI:57328)
Incoming 3'-dephospho-CoA(2−) (CHEBI:57328) is conjugate base of 3'-dephospho-CoA (CHEBI:15468)
IUPAC Name
adenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonyms Sources
Dephospho-CoA KEGG COMPOUND
Dephosphocoenzyme A KEGG COMPOUND
Database Links Databases
C00007257 KNApSAcK
C00882 KEGG COMPOUND
DB03170 DrugBank
ECMDB01373 ECMDB
HMDB01373 HMDB
YMDB00664 YMDB
View more database links
Registry Number Type Source
3633-59-8 CAS Registry Number KEGG COMPOUND
Citation Waiting for Citations Type Source
4880 PubMed citation Europe PMC
Last Modified
27 January 2016