3'-dephospho-CoA (CHEBI:15468)

CHEBI:15468 - 3'-dephospho-CoA

ChEBI ID	CHEBI:15468
ChEBI Name	3'-dephospho-CoA
Stars
Definition	An adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom.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.
Secondary ChEBI IDs	CHEBI:4436, CHEBI:11793, CHEBI:14124, CHEBI:23642, CHEBI:41614
Last Modified	8 June 2021
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C21H35N7O13P2S
Net Charge	0
Average Mass	687.562
Monoisotopic Mass	687.14888
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS
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

Species of Metabolite	Component	Source	Comments
Brassica napus (ncbitaxon:3708)	-	MetaboLights (MTBLS309)	From MetaboLights
Escherichia coli (ncbitaxon:562)
	-	DOI (10.1093/emboj/18.8.2021)
	-	PubMed (21988831)
Homo sapiens (ncbitaxon:9606)	-	PubMed (4880)
Mus musculus (ncbitaxon:10090)
	-	PubMed (19425150)	Source: BioModels - MODEL1507180067
	-	MetaboLights (MTBLS225)	From MetaboLights

Roles Classification

Escherichia coli metabolite Any bacterial metabolite produced during a metabolic reaction in Escherichia coli.

mouse metabolite Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).

human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

ChEBI Ontology

Outgoing Relation(s)
	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 Relation(s)
Incoming Relation(s)	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}

Registry Numbers	Sources
CAS:3633-59-8	ChemIDplus

Citations