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propionyl-CoA , CAS No.317-66-8

COA

Grade & Purity:

Moligand™

Cas Number: 317-66-8
PubChem CID: 92753

In stock

Item Number

P612947

Grouped product items
SKU	Size	Availability	Price	Qty
P612947-25μg	25μg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,191.90
P612947-100μg	100μg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$3,334.90

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Metabolite (5307)

Basic Description

Synonyms	4,6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde \| p-cresyl sulphate \| C00100 \| LMFA07050364 \| UNII-H7HQA57V5H \| Propionyl CoA \| Coenzyme A, S-propionate \| propionyl-coenzyme A; (Acyl-CoA); [M+H]+; \| S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-pu
Specifications & Purity	Moligand™
Grade	Moligand™

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Fatty Acyls
    - Subclass Fatty acyl thioesters

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acyl thioesters
Intermediate Tree Nodes	Not available
Direct Parent	Acyl CoAs
Alternative Parents	Coenzyme A and derivatives Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Pentose phosphates Glycosylamines 6-aminopurines Monosaccharide phosphates Organic pyrophosphates Aminopyrimidines and derivatives Monoalkyl phosphates Imidolactams N-substituted imidazoles Heteroaromatic compounds Tetrahydrofurans Amino acids and derivatives Thioesters Secondary alcohols Carbothioic S-esters Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Carboximidic acids Azacyclic compounds Oxacyclic compounds Organic oxides Primary amines Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Coenzyme a or derivatives - Purine ribonucleoside 3',5'-bisphosphate - Purine ribonucleoside bisphosphate - Purine ribonucleoside diphosphate - Ribonucleoside 3'-phosphate - Pentose phosphate - Pentose-5-phosphate - Glycosyl compound - N-glycosyl compound - 6-aminopurine - Monosaccharide phosphate - Organic pyrophosphate - Pentose monosaccharide - Imidazopyrimidine - Purine - Aminopyrimidine - Monoalkyl phosphate - Alkyl phosphate - Pyrimidine - Phosphoric acid ester - Imidolactam - Monosaccharide - N-substituted imidazole - Organic phosphoric acid derivative - Tetrahydrofuran - Azole - Imidazole - Heteroaromatic compound - Thiocarboxylic acid ester - Secondary alcohol - Amino acid or derivatives - Carbothioic s-ester - Thiocarboxylic acid or derivatives - Sulfenyl compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Oxacycle - Organopnictogen compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Primary amine - Carbonyl group - Alcohol - Organosulfur compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.
External Descriptors	acyl-CoA
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(propanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
INCHI	InChI=1S/C24H40N7O17P3S/c1-4-15(33)52-8-7-26-14(32)5-6-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-13-18(47-49(37,38)39)17(34)23(46-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,34-35H,4-10H2,1-3H3,(H,26,32)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t13-,17-,18-,19+,23-/m1/s1
InChIKey	QAQREVBBADEHPA-IEXPHMLFSA-N
Smiles	CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric SMILES	CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
PubChem CID	92753

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	823.600 g/mol
XLogP3	-5.100
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	22
Rotatable Bond Count	21
Exact Mass	823.141 Da
Monoisotopic Mass	823.141 Da
Topological Polar Surface Area	389.000 Å²
Heavy Atom Count	52
Formal Charge	0
Complexity	1400.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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