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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-02-04 11:28:43 UTC
Update Date2021-09-14 14:59:05 UTC
HMDB IDHMDB0011684
Secondary Accession Numbers
  • HMDB11684
Metabolite Identification
Common NameN(6)-(Octanoyl)lysine
DescriptionN(6)-(Octanoyl)lysine is a modified lysine amino acid that is normally found in acyl carrier protein. The enzyme lipoyl(octanoyl) transferase (EC 2.3.1.181) catalyzes this amino acid residue modification with the following reaction:. octanoyl-[acyl-carrier-protein] + protein <-> protein N6-(octanoyl)lysine + acyl carrier protein. In other words, it catalyzes the transfer of endogenously produced octanoic acid from octanoyl-acyl-carrier-protein onto the lipoyl domains of lipoate-dependent enzymes. Another enzyme called lipoyl synthase (EC 2.8.1.8) catalyzes the chemical reaction:. protein N6-(octanoyl)lysine + 2 sulfur + 2 S-adenosyl-L-methionine <-> protein N6-(lipoyl)lysine + 2 L-methionine + 2 5'-deoxyadenosine. In other words, this enzyme catalyzes the radical-mediated insertion of two sulfur atoms into the C-6 and C-8 positions of the octanoyl moiety bound to the lipoyl domains of lipoate-dependent enzymes, thereby converting the octanoylated domains into lipoylated derivatives. Degradation of acyl carrier protein or of lipoate derivatized proteins will lead to free N(6)-(Octanoyl)lysine.
Structure
Data?1582752938
Synonyms
ValueSource
2-Amino-6-[(1-hydroxyoctylidene)amino]hexanoateHMDB
Chemical FormulaC14H28N2O3
Average Molecular Weight272.3837
Monoisotopic Molecular Weight272.209992772
IUPAC Name2-amino-6-octanamidohexanoic acid
Traditional Name2-amino-6-octanamidohexanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)NCCCCC(N)C(O)=O
InChI Identifier
InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-11-8-7-9-12(15)14(18)19/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)
InChI KeyDUZODDYGMSCYMJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty amide
  • Fatty acyl
  • Fatty acid
  • N-acyl-amine
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Primary aliphatic amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP-0.35ALOGPS
logP-0.23ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)2.24ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity74.89 m³·mol⁻¹ChemAxon
Polarizability32.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+167.8131661259
DarkChem[M-H]-164.58731661259
DeepCCS[M+H]+173.55930932474
DeepCCS[M-H]-169.5430932474
DeepCCS[M-2H]-206.26630932474
DeepCCS[M+Na]+182.37430932474
AllCCS[M+H]+168.232859911
AllCCS[M+H-H2O]+165.332859911
AllCCS[M+NH4]+170.932859911
AllCCS[M+Na]+171.732859911
AllCCS[M-H]-171.132859911
AllCCS[M+Na-2H]-171.732859911
AllCCS[M+HCOO]-172.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N(6)-(Octanoyl)lysineCCCCCCCC(=O)NCCCCC(N)C(O)=O3315.4Standard polar33892256
N(6)-(Octanoyl)lysineCCCCCCCC(=O)NCCCCC(N)C(O)=O2284.4Standard non polar33892256
N(6)-(Octanoyl)lysineCCCCCCCC(=O)NCCCCC(N)C(O)=O2414.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N(6)-(Octanoyl)lysine,1TMS,isomer #1CCCCCCCC(=O)NCCCCC(N)C(=O)O[Si](C)(C)C2362.6Semi standard non polar33892256
N(6)-(Octanoyl)lysine,1TMS,isomer #2CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C)C(=O)O2435.6Semi standard non polar33892256
N(6)-(Octanoyl)lysine,1TMS,isomer #3CCCCCCCC(=O)N(CCCCC(N)C(=O)O)[Si](C)(C)C2363.8Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #1CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2447.7Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #1CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2411.6Standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #1CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C2807.9Standard polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #2CCCCCCCC(=O)N(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2339.9Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #2CCCCCCCC(=O)N(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C2414.4Standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #2CCCCCCCC(=O)N(CCCCC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C3300.0Standard polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #3CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2453.6Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #3CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2428.5Standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #3CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C)C(=O)O)[Si](C)(C)C2978.0Standard polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #4CCCCCCCC(=O)NCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2586.4Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #4CCCCCCCC(=O)NCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2444.0Standard non polar33892256
N(6)-(Octanoyl)lysine,2TMS,isomer #4CCCCCCCC(=O)NCCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2994.3Standard polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #1CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2420.5Semi standard non polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #1CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2488.4Standard non polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #1CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2600.7Standard polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #2CCCCCCCC(=O)NCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2616.6Semi standard non polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #2CCCCCCCC(=O)NCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2511.7Standard non polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #2CCCCCCCC(=O)NCCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2656.3Standard polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #3CCCCCCCC(=O)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2585.7Semi standard non polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #3CCCCCCCC(=O)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2532.8Standard non polar33892256
N(6)-(Octanoyl)lysine,3TMS,isomer #3CCCCCCCC(=O)N(CCCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2802.8Standard polar33892256
N(6)-(Octanoyl)lysine,4TMS,isomer #1CCCCCCCC(=O)N(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2614.9Semi standard non polar33892256
N(6)-(Octanoyl)lysine,4TMS,isomer #1CCCCCCCC(=O)N(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2576.9Standard non polar33892256
N(6)-(Octanoyl)lysine,4TMS,isomer #1CCCCCCCC(=O)N(CCCCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2512.3Standard polar33892256
N(6)-(Octanoyl)lysine,1TBDMS,isomer #1CCCCCCCC(=O)NCCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C2624.2Semi standard non polar33892256
N(6)-(Octanoyl)lysine,1TBDMS,isomer #2CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O2683.9Semi standard non polar33892256
N(6)-(Octanoyl)lysine,1TBDMS,isomer #3CCCCCCCC(=O)N(CCCCC(N)C(=O)O)[Si](C)(C)C(C)(C)C2593.4Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #1CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2929.5Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #1CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2789.6Standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #1CCCCCCCC(=O)NCCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2931.6Standard polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #2CCCCCCCC(=O)N(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2820.9Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #2CCCCCCCC(=O)N(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2795.6Standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #2CCCCCCCC(=O)N(CCCCC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3286.6Standard polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #3CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2932.6Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #3CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2797.9Standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #3CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3071.2Standard polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #4CCCCCCCC(=O)NCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3035.2Semi standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #4CCCCCCCC(=O)NCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2811.4Standard non polar33892256
N(6)-(Octanoyl)lysine,2TBDMS,isomer #4CCCCCCCC(=O)NCCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3059.1Standard polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #1CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3119.4Semi standard non polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #1CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3008.0Standard non polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #1CCCCCCCC(=O)N(CCCCC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2919.1Standard polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #2CCCCCCCC(=O)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3294.1Semi standard non polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #2CCCCCCCC(=O)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3037.4Standard non polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #2CCCCCCCC(=O)NCCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2917.4Standard polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #3CCCCCCCC(=O)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3240.1Semi standard non polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #3CCCCCCCC(=O)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3033.9Standard non polar33892256
N(6)-(Octanoyl)lysine,3TBDMS,isomer #3CCCCCCCC(=O)N(CCCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3019.6Standard polar33892256
N(6)-(Octanoyl)lysine,4TBDMS,isomer #1CCCCCCCC(=O)N(CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3481.1Semi standard non polar33892256
N(6)-(Octanoyl)lysine,4TBDMS,isomer #1CCCCCCCC(=O)N(CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3238.6Standard non polar33892256
N(6)-(Octanoyl)lysine,4TBDMS,isomer #1CCCCCCCC(=O)N(CCCCC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2908.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N(6)-(Octanoyl)lysine GC-MS (Non-derivatized) - 70eV, Positivesplash10-00al-9320000000-7eef1b7a263469acb8482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N(6)-(Octanoyl)lysine GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9110000000-bf7c5e5290b8325ce4d62017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N(6)-(Octanoyl)lysine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 10V, Positive-QTOFsplash10-00b9-1590000000-cd1f3cf22066e010cb592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 20V, Positive-QTOFsplash10-0fc1-5920000000-0f00428136af72e91a132017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 40V, Positive-QTOFsplash10-001j-9100000000-06dd1ad858e9c01b85b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 10V, Negative-QTOFsplash10-00di-0190000000-654a97ee61f895975d732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 20V, Negative-QTOFsplash10-0fmm-3970000000-96162c7a97636169ba212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 40V, Negative-QTOFsplash10-0006-9400000000-9041218b1bd70b340a712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 10V, Negative-QTOFsplash10-00di-0090000000-590bbe641e7d5fffbad62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 20V, Negative-QTOFsplash10-006t-1950000000-d051e97fe00b6c4bf0712021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 40V, Negative-QTOFsplash10-0006-9300000000-f52351334723b8c47f802021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 10V, Positive-QTOFsplash10-00di-0290000000-287532e1d885f9eae9112021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 20V, Positive-QTOFsplash10-001i-2900000000-1585d28bbcd6e02d93bf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N(6)-(Octanoyl)lysine 40V, Positive-QTOFsplash10-053r-9100000000-910b26c08f70a12066d42021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028371
KNApSAcK IDNot Available
Chemspider ID35032089
KEGG Compound IDNot Available
BioCyc IDProtein-N-6-octanoyl-lysines
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13783498
PDB IDNot Available
ChEBI ID172138
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Involved in catalytic activity
Specific function:
Catalyzes the radical-mediated insertion of two sulfur atoms into the C-6 and C-8 positions of the octanoyl moiety bound to the lipoyl domains of lipoate-dependent enzymes, thereby converting the octanoylated domains into lipoylated derivatives (By similarity).
Gene Name:
LIAS
Uniprot ID:
O43766
Molecular weight:
41910.695
General function:
Involved in catalytic activity
Specific function:
Catalyzes the transfer of endogenously produced octanoic acid from octanoyl-acyl-carrier-protein onto the lipoyl domains of lipoate-dependent enzymes. Lipoyl-ACP can also act as a substrate although octanoyl-ACP is likely to be the physiological substrate
Gene Name:
LIPT2
Uniprot ID:
A6NK58
Molecular weight:
25195.1