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Showing Compound Succinyl-CoA (FDB022375)

Record Information
Version1.0
Creation date2011-09-21 00:13:00 UTC
Update date2020-09-17 15:40:23 UTC
Primary IDFDB022375
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSuccinyl-CoA
DescriptionSuccinyl-CoA, also known as CoA S-succinate or suc-CO-a, 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. Succinyl-CoA is a strong basic compound (based on its pKa). Succinyl-CoA is a potentially toxic compound.
CAS Number604-98-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
CoA S-(Hydrogen succinate)HMDB
CoA S-SuccinateHMDB
coenzyme A S-(Hydrogen succinate)HMDB
coenzyme A S-SuccinateHMDB
S-(Hydrogen butanedioateHMDB
S-(Hydrogen butanedioate) CoAHMDB
S-(Hydrogen butanedioate) coenzyme AHMDB
S-(Hydrogen butanedioic acidHMDB
S-Succinoylcoenzyme AHMDB
Suc-CO-aHMDB
Suc-CoAHMDB
Succ-CoAHMDB
Succ-coenzyme AHMDB
Succ-S-CoAHMDB
Succ-S-coenzyme AHMDB
Succino-1-yl-coenzyme AHMDB
Succinyl CoAHMDB
Succinyl coenzyme AHMDB
Succinyl-S-CoAHMDB
Succinyl-S-coenzyme AHMDB
Succinylcoenzyme AHMDB
Succinyl-coenzyme AHMDB
CoA S-(hydrogen succinate)hmdb
CoA S-succinatehmdb
Coenzyme A S-(hydrogen succinate)hmdb
Coenzyme A S-succinatehmdb
S-(hydrogen butanedioatehmdb
S-(hydrogen butanedioate) CoAhmdb
S-(hydrogen butanedioate) Coenzyme Ahmdb
S-(hydrogen butanedioic acidhmdb
suc-co-Ahmdb
suc-coahmdb
succ-CoAhmdb
succ-Coenzyme Ahmdb
succ-coenzyme-Ahmdb
succ-S-CoAhmdb
succ-S-Coenzyme Ahmdb
succ-S-coenzyme-Ahmdb
succino-1-yl-coenzyme ahmdb
succinyl-S-CoAhmdb
succinyl-S-Coenzyme Ahmdb
succinyl-S-coenzyme-Ahmdb
succinylcoenzyme-Ahmdb
Predicted Properties
PropertyValueSource
Water Solubility5.56 g/LALOGPS
logP-0.44ALOGPS
logP-6.1ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)0.82ChemAxon
pKa (Strongest Basic)4.24ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area400.93 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity183.1 m³·mol⁻¹ChemAxon
Polarizability76.26 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC25H40N7O19P3S
IUPAC name4-{[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}-4-oxobutanoic acid
InChI IdentifierInChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20?,24-/m1/s1
InChI KeyVNOYUJKHFWYWIR-FZEDXVDRSA-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)CCC(O)=O
Average Molecular Weight867.607
Monoisotopic Molecular Weight867.131252359
Classification
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acyl thioesters
Direct ParentAcyl 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
  • Hydroxy fatty acid
  • Monoalkyl phosphate
  • Thia fatty acid
  • Aminopyrimidine
  • Monosaccharide
  • Fatty amide
  • Alkyl phosphate
  • Phosphoric acid ester
  • N-acyl-amine
  • N-substituted imidazole
  • Pyrimidine
  • Organic phosphoric acid derivative
  • Imidolactam
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Tetrahydrofuran
  • Carboxamide group
  • Amino acid
  • Carbothioic s-ester
  • Amino acid or derivatives
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Thiocarboxylic acid ester
  • Thiocarboxylic acid or derivatives
  • Sulfenyl compound
  • Azacycle
  • Oxacycle
  • Organoheterocyclic compound
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxide
  • Primary amine
  • Carbonyl group
  • Organopnictogen compound
  • Alcohol
  • Amine
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
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-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)Not Available2022-08-06View Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0921000120-1e5e7bd80daf7c7bb3402016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002r-0911000000-c39ff72dec199bc2f3be2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-1910000000-6ff9a08f5f37f45325aa2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00nb-8911142570-e798aa8a621c254da5da2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-4911110010-55034115d2f0865870732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-7900100000-e9c5dedea80def47642d2016-08-03View Spectrum
NMR
TypeDescriptionView
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
ChemSpider ID388307
ChEMBL IDNot Available
KEGG Compound IDC00091
Pubchem Compound ID439161
Pubchem Substance IDNot Available
ChEBI ID15380
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01022
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID33820
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSuccinyl-CoA
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
Enzymes
NameGene NameUniProt ID
Methylmalonyl-CoA mutase, mitochondrialMUTP22033
2-oxoglutarate dehydrogenase, mitochondrialOGDHQ02218
2-oxoglutarate dehydrogenase-like, mitochondrialOGDHLQ9ULD0
3-ketoacyl-CoA thiolase, mitochondrialACAA2P42765
Succinyl-CoA:3-ketoacid coenzyme A transferase 1, mitochondrialOXCT1P55809
Succinyl-CoA:3-ketoacid coenzyme A transferase 2, mitochondrialOXCT2Q9BYC2
Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrialDLSTP36957
3-ketoacyl-CoA thiolase, peroxisomalACAA1P09110
Trifunctional enzyme subunit beta, mitochondrialHADHBP55084
Pathways
NameSMPDB LinkKEGG Link
Citric Acid CycleSMP00057 map00020
Glycine and Serine MetabolismSMP00004 map00260
Propanoate MetabolismSMP00016 map00640
Threonine and 2-Oxobutanoate DegradationSMP00452 Not Available
Valine, Leucine and Isoleucine DegradationSMP00032 map00280
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference