beta-alanyl-CoA (CHEBI:15507)

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CHEBI:15507 - β-alanyl-CoA

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ChEBI ID	CHEBI:15507
ChEBI Name	β-alanyl-CoA
Stars
ASCII Name	beta-alanyl-CoA
Definition	An acyl-CoA that is the S-(β-alanyl) derivative of coenzyme A.
Secondary ChEBI IDs	CHEBI:10346, CHEBI:12391, CHEBI:22825
Last Modified	3 August 2014
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C24H41N8O17P3S
Net Charge	0
Average Mass	838.620
Monoisotopic Mass	838.15232
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCN
InChI	InChI=1S/C24H41N8O17P3S/c1-24(2,19(36)22(37)28-6-4-14(33)27-7-8-53-15(34)3-5-25)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)32-12-31-16-20(26)29-11-30-21(16)32/h11-13,17-19,23,35-36H,3-10,25H2,1-2H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
InChIKey	RUWSXZUPLIXLGD-IEXPHMLFSA-N

Roles Classification

acyl donor Any donor that can transfer acyl groups between molecular entities.

ChEBI Ontology

Outgoing Relation(s)
	β-alanyl-CoA (CHEBI:15507) has functional parent β-alanine (CHEBI:16958)
	β-alanyl-CoA (CHEBI:15507) is a acyl-CoA (CHEBI:17984)
	β-alanyl-CoA (CHEBI:15507) is conjugate acid of β-alanyl-CoA(3−) (CHEBI:57362)
Incoming Relation(s)
	β-alanyl-CoA(3−) (CHEBI:57362) is conjugate base of β-alanyl-CoA (CHEBI:15507)

IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-aminopropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}

Synonyms	Source
beta-Alanyl-CoA	KEGG COMPOUND
beta-alanyl-CoA	ChEBI
3-aminopropionyl-CoA	ChEBI
β-aminopropionyl-coenzyme A	ChEBI
β-alanyl-coenzyme A	ChEBI
β-aminopropionyl-CoA	ChEBI

Manual Xrefs	Databases
C02335	KEGG COMPOUND
C02335	KEGG COMPOUND
HMDB0006805	HMDB

Registry Numbers	Sources
Reaxys:78295	Reaxys

Citations