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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:48:48 UTC
Update Date2021-09-26 23:07:29 UTC
HMDB IDHMDB0253911
Secondary Accession NumbersNone
Metabolite Identification
Common NameL-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-
DescriptionL-Prolinamide, 5-oxo-L-prolyl-L-norvalyl- belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-prolinamide, 5-oxo-l-prolyl-l-norvalyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC15H24N4O4
Average Molecular Weight324.381
Monoisotopic Molecular Weight324.179755269
IUPAC Name1-{2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carboxamide
Traditional Name1-{2-[(5-oxopyrrolidin-2-yl)formamido]pentanoyl}pyrrolidine-2-carboxamide
CAS Registry NumberNot Available
SMILES
CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O
InChI Identifier
InChI=1S/C15H24N4O4/c1-2-4-10(18-14(22)9-6-7-12(20)17-9)15(23)19-8-3-5-11(19)13(16)21/h9-11H,2-8H2,1H3,(H2,16,21)(H,17,20)(H,18,22)
InChI KeyYWZAPMXAANPWLC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids and derivatives
Alternative Parents
Substituents
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-acylpyrrolidine
  • Pyrrolidine
  • Pyrroline
  • Tertiary carboxylic acid amide
  • Cyclic carboximidic acid
  • Lactim
  • Carboxamide group
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organoheterocyclic compound
  • Azacycle
  • Carbonyl group
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP-1.2ALOGPS
logP-1.5ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)11.44ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.6 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity81.32 m³·mol⁻¹ChemAxon
Polarizability33.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+176.66330932474
DeepCCS[M-H]-174.30530932474
DeepCCS[M-2H]-207.45230932474
DeepCCS[M+Na]+182.75630932474
AllCCS[M+H]+177.232859911
AllCCS[M+H-H2O]+174.232859911
AllCCS[M+NH4]+179.832859911
AllCCS[M+Na]+180.632859911
AllCCS[M-H]-177.032859911
AllCCS[M+Na-2H]-177.032859911
AllCCS[M+HCOO]-177.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O3475.8Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O2652.9Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O3053.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #1CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C2977.4Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #1CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C2857.4Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #1CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C4997.9Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #2CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C2890.9Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #2CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C2775.3Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #2CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C4946.9Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O2833.6Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O2776.6Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O4732.9Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C2853.7Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C2905.2Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C4449.1Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #2CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C2817.6Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #2CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C2911.4Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #2CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C4168.2Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3006.3Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C2946.7Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C4522.7Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #4CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2706.9Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #4CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2810.0Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TMS,isomer #4CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C4417.5Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C2917.5Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C2986.8Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C4005.0Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #2CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2717.2Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #2CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2944.3Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #2CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C3748.9Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C2881.5Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3007.2Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C3808.9Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C2857.9Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C3037.3Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C3459.0Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #1CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C3239.1Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #1CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C3078.1Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #1CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C4803.8Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #2CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C3146.3Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #2CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C3000.4Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #2CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C4850.3Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O3133.4Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O3008.9Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,1TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O4706.1Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C3344.4Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C3301.5Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C4301.2Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #2CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C3354.4Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #2CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C3323.3Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #2CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C4129.0Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3467.0Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3333.9Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4376.4Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #4CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3258.7Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #4CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3226.1Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,2TBDMS,isomer #4CCCC(C(=O)N1CCCC1C(N)=O)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4346.0Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C3613.5Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C3532.5Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C3976.8Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #2CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3458.2Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #2CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3512.4Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #2CCCC(C(=O)N1CCCC1C(=O)N[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3859.0Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3625.9Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3566.9Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,3TBDMS,isomer #3CCCC(NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3860.4Standard polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3781.9Semi standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3745.1Standard non polar33892256
L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl-,4TBDMS,isomer #1CCCC(C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3666.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl- GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9240000000-7c0ce56d8ecbbfde219e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Prolinamide, 5-oxo-L-prolyl-L-norvalyl- GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15180755
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13312506
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]