Terminology Service < Semantic Lookup Platform

3-(methylthio)propanoyl-CoA

http://purl.obolibrary.org/obo/CHEBI_83579

An acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)propionic acid.

Tree view

Term info

Label

3-(methylthio)propanoyl-CoA

Synonyms

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

database cross reference

Subsets

3_STAR

IUPAC NAME

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

charge

formula

C25H42N7O17P3S2

has obo namespace

chebi_ontology

has related synonym

3-(methylthio)propanoyl-coenzyme A

CHEBI:83579

inchi

InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1

inchikey

SIEFLYWJLBNLAM-CITAKDKDSA-N

mass

869.68900

monoisotopicmass

869.12915

smiles

CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12

Term relations

Subclass of:

Related from:

is conjugate base of

3-(methylthio)propanoyl-CoA(4-)