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Showing Compound Malyl-CoA (FDB022374)

Record Information
Version1.0
Creation date2011-09-21 00:12:58 UTC
Update date2015-07-21 06:57:10 UTC
Primary IDFDB022374
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMalyl-CoA
DescriptionMalyl-CoA, also known as malyl-coenzyme A, belongs to the class of organic compounds known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative. Thus, malyl-CoA is considered to be a fatty ester. Based on a literature review very few articles have been published on Malyl-CoA.
CAS Number2043-93-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Malyl-coenzyme AMeSH
(3S)-3-Carboxy-3-hydroxypropanoyl-CoAHMDB
(3S)-3-Carboxy-3-hydroxypropanoyl-coenzyme AHMDB
(3S)-3-Carboxy-3-hydroxypropionyl-CoAHMDB
(3S)-3-Carboxy-3-hydroxypropionyl-coenzyme AHMDB
L-Malyl-CoAHMDB
L-Malyl-coenzyme AHMDB
S-(3-Carboxy-3-hydroxypropanoateHMDB
S-(3-Carboxy-3-hydroxypropanoate) CoAHMDB
S-(3-Carboxy-3-hydroxypropanoate) coenzyme AHMDB
S-(3-Carboxy-3-hydroxypropanoic acidHMDB
(3S)-3-Carboxy-3-hydroxypropanoyl-Coenzyme Ahmdb
(3S)-3-Carboxy-3-hydroxypropionyl-Coenzyme Ahmdb
L-Malyl-Coenzyme Ahmdb
malyl-CoAhmdb
S-(3-carboxy-3-hydroxypropanoatehmdb
S-(3-carboxy-3-hydroxypropanoate) CoAhmdb
S-(3-carboxy-3-hydroxypropanoate) Coenzyme Ahmdb
S-(3-carboxy-3-hydroxypropanoic acidhmdb
Predicted Properties
PropertyValueSource
Water Solubility3.59 g/LALOGPS
logP-0.77ALOGPS
logP-7.9ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.96ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count20ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area421.16 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity184.44 m³·mol⁻¹ChemAxon
Polarizability76.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC25H40N7O20P3S
IUPAC name(2S)-4-{[2-(3-{3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido}propanamido)ethyl]sulfanyl}-2-hydroxy-4-oxobutanoic acid
InChI IdentifierInChI=1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)/t12-,13+,17+,18+,19?,23+/m0/s1
InChI KeyHJQWLHMLMCDAEL-NALABAGVSA-N
Isomeric SMILESCC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC(=O)C[C@H](O)C(O)=O
Average Molecular Weight883.606
Monoisotopic Molecular Weight883.126166981
Classification
Description Belongs to the class of organic compounds known as (r)-3-hydroxyacyl coas. These are organic compounds containing a (R)-3-hydroxyl acylated coenzyme A derivative.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct Parent(R)-3-hydroxyacyl CoAs
Alternative Parents
Substituents
  • Coenzyme a or derivatives
  • Purine ribonucleoside 3',5'-bisphosphate
  • Purine ribonucleoside bisphosphate
  • Purine ribonucleoside diphosphate
  • Pentose phosphate
  • Pentose-5-phosphate
  • Ribonucleoside 3'-phosphate
  • Beta amino acid or derivatives
  • Glycosyl compound
  • N-glycosyl compound
  • 6-aminopurine
  • Monosaccharide phosphate
  • Organic pyrophosphate
  • Pentose monosaccharide
  • Imidazopyrimidine
  • Purine
  • Aminopyrimidine
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Imidolactam
  • Fatty amide
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Alkyl phosphate
  • Monosaccharide
  • N-acyl-amine
  • N-substituted imidazole
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Pyrimidine
  • Tetrahydrofuran
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Thiocarboxylic acid ester
  • Amino acid
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Monocarboxylic acid or derivatives
  • Sulfenyl compound
  • Organoheterocyclic compound
  • Thiocarboxylic acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Oxacycle
  • Carboxylic acid
  • Organic oxygen compound
  • Organic nitrogen compound
  • Alcohol
  • Organopnictogen compound
  • Amine
  • Carbonyl group
  • Primary amine
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organosulfur compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1912000130-9228a9411607525f283a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0914000000-105c8023a5eeaf97f4782017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1911000000-6217731278e5194fdf7c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00lr-6911130370-1c5023b85b8d265423002017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-4910110010-1c24c172edfd42123b962017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-057i-5900100000-fdc66fff8f7a73dc20df2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00m0-0300000090-fa5f8e0b387a27651bfa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0901000050-d62b8d7e021a826dac172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-0119000000-3a6de029d812bd3598fd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000090-726aaacba663c32778282021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ix-9000000740-f1f962d0fc0569a98ebb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003r-7201304900-c7bf858de61078d27edb2021-09-22View Spectrum
NMRNot Available
ChemSpider ID389276
ChEMBL IDNot Available
KEGG Compound IDC04348
Pubchem Compound ID440302
Pubchem Substance IDNot Available
ChEBI ID15454
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01021
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference