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Definition An adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom.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 687.550
Monoisotopic Mass 687.14888
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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCS
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Mus musculus (NCBI:txid10090) From MetaboLights See: MetaboLights Study
Brassica napus (NCBI:txid3708) From MetaboLights See: MetaboLights Study
Escherichia coli (NCBI:txid562) See: DOI
Escherichia coli (NCBI:txid562) See: PubMed
Homo sapiens (NCBI:txid9606) 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 coenzyme A PDBeChem
Dephospho-CoA KEGG COMPOUND
Dephosphocoenzyme A KEGG COMPOUND
Manual Xrefs Databases
C00007257 KNApSAcK
C00882 KEGG COMPOUND
COD PDBeChem
DB03170 DrugBank
ECMDB01373 ECMDB
FDB022585 FooDB
HMDB0001373 HMDB
LMFA07050315 LIPID MAPS
YMDB00664 YMDB
View more database links
Registry Number Type Source
3633-59-8 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
10205156 PubMed citation Europe PMC
11052675 PubMed citation Europe PMC
15526298 PubMed citation Europe PMC
19876400 PubMed citation Europe PMC
21264299 PubMed citation Europe PMC
21904046 PubMed citation Europe PMC
24817720 PubMed citation Europe PMC
25449315 PubMed citation Europe PMC
27383794 PubMed citation Europe PMC
28648615 PubMed citation Europe PMC
30018019 PubMed citation Europe PMC
31337720 PubMed citation Europe PMC
4880 PubMed citation Europe PMC
Last Modified
08 June 2021