Metabolite Proline

Name
Proline
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 115.1305
Monoisotopic: 115.063328537
Chemical Formula
C5H9NO2
InChI Key
ONIBWKKTOPOVIA-BYPYZUCNSA-N
InChI
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
IUPAC Name
(2S)-pyrrolidine-2-carboxylic acid
SMILES
OC(=O)[C@@H]1CCCN1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-0006-0910000000-a9127c0e370afb80259b
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-000f-0910000000-3195f21e625520d51316
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0006-0900000000-119af746c347969e8ae7
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)GC-MSsplash10-006x-8900000000-b31beabb1ed6235e7145
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-00di-9100000000-c1c67bc521741ee891cb
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0006-1900000000-84e6fb318323fd0261b1
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-00xs-8910000000-74b0c34ca5fd7c85f1d9
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00fu-9000000000-d203e3dfb0701403a75b
GC-MS Spectrum - EI-BGC-MSsplash10-00fu-9000000000-716c3d01b301162863b6
GC-MS Spectrum - EI-BGC-MSsplash10-0006-0900000000-0d7354201ed866c87b13
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0006-0910000000-a9127c0e370afb80259b
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000f-0910000000-3195f21e625520d51316
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0006-0900000000-119af746c347969e8ae7
GC-MS Spectrum - GC-EI-QQGC-MSsplash10-001i-1920000000-09006ee4e7a137d8a45a
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-006x-8900000000-b31beabb1ed6235e7145
GC-MS Spectrum - GC-MSGC-MSsplash10-0006-1900000000-84e6fb318323fd0261b1
GC-MS Spectrum - GC-MSGC-MSsplash10-00xs-8910000000-74b0c34ca5fd7c85f1d9
GC-MS Spectrum - GC-MSGC-MSsplash10-00di-9100000000-c1c67bc521741ee891cb
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-00xr-9600000000-ba51a901e786b1a4663e
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-00di-9000000000-f72e2f3812225708fc56
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-00di-9000000000-59887da6580f63bcc1c5
MS/MS Spectrum - EI-B (HITACHI M-80) , PositiveLC-MS/MSsplash10-00fu-9000000000-c69dcaf7cb2d1e9d285e
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-014i-0930000000-984f9a23ebfe28f95017
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-014i-9000000000-f75575cac28a54aa923d
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-00di-9000000000-221cfb8c82f3df76eb51
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-014i-0900000000-e5741fd9870218d57caf
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-014i-0900000000-6bc9b4e775be37fa18d9
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-014i-9000000000-a8eb419b26655a6a1dab
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-00di-9000000000-873ee03b61d1ffcae70f
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-014i-0900000000-61d583960651669fb9e6
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-03di-0900000000-2c23774af5f6a0c217d5
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-03di-0900000000-d89c1e626ef24a79c89f
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-03di-1900000000-fc27094f2eb75e65b438
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-014i-1900000000-3221c23504b8847abf8d
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-00di-9100000000-8169367f5127c57fae12
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-00di-9000000000-f704eb8402fcacfccd18
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-00di-9000000000-ccd74eea36efab2cbab8
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-00di-9000000000-9f214692cd39a6581813
MS/MS Spectrum - CE-ESI-TOF (CE-system connected to 6210 Time-of-Flight MS, Agilent) , PositiveLC-MS/MSsplash10-014i-0900000000-ef038c77922e4c89eeb0
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-00di-9400000000-4073ea1df57a60b36d69
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-00di-9000000000-495fdbd2f565bd794632
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-03di-0900000000-e1d0a4b20419dc7bae92
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-0900000000-2c23774af5f6a0c217d5
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-0900000000-d89c1e626ef24a79c89f
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-1900000000-fc27094f2eb75e65b438
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-03di-0900000000-e1d0a4b20419dc7bae92
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-014i-1900000000-3221c23504b8847abf8d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-9100000000-8169367f5127c57fae12
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-9000000000-f704eb8402fcacfccd18
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-9000000000-ccd74eea36efab2cbab8
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-9000000000-9f214692cd39a6581813
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-9000000000-f75575cac28a54aa923d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-9000000000-221cfb8c82f3df76eb51
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0900000000-e5741fd9870218d57caf
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-9000000000-a8eb419b26655a6a1dab
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-00di-9000000000-873ee03b61d1ffcae70f
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-014i-0900000000-61d583960651669fb9e6
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-9400000000-4073ea1df57a60b36d69
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-9000000000-495fdbd2f565bd794632
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9300000000-75b72c1f8607dfc161f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-59c50c4e27dc80d423d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-ad31be62228c9b3c4870
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-7900000000-a625a79755cb0b6754e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-8a0a8c96db2fe335f7fa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fkc-9000000000-a82f96e3da976ba30aa8
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9300000000-75b72c1f8607dfc161f3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-59c50c4e27dc80d423d4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-ad31be62228c9b3c4870
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-7900000000-a625a79755cb0b6754e4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fkc-9000000000-a82f96e3da976ba30aa8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-8a0a8c96db2fe335f7fa
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-118.6742864
predicted
DarkChem Lite v0.1.0
[M-H]-121.7025198
predicted
DarkChem Standard v0.1.0
[M-H]-118.5206864
predicted
DarkChem Lite v0.1.0
[M-H]-118.5629864
predicted
DarkChem Lite v0.1.0
[M-H]-115.74924
predicted
DeepCCS 1.0 (2019)
[M-H]-118.6742864
predicted
DarkChem Lite v0.1.0
[M-H]-121.7025198
predicted
DarkChem Standard v0.1.0
[M-H]-118.5206864
predicted
DarkChem Lite v0.1.0
[M-H]-118.5629864
predicted
DarkChem Lite v0.1.0
[M-H]-115.74924
predicted
DeepCCS 1.0 (2019)
[M+H]+119.7393864
predicted
DarkChem Lite v0.1.0
[M+H]+124.6321928
predicted
DarkChem Standard v0.1.0
[M+H]+119.5301864
predicted
DarkChem Lite v0.1.0
[M+H]+119.6893864
predicted
DarkChem Lite v0.1.0
[M+H]+119.332664
predicted
DeepCCS 1.0 (2019)
[M+H]+119.7393864
predicted
DarkChem Lite v0.1.0
[M+H]+124.6321928
predicted
DarkChem Standard v0.1.0
[M+H]+119.5301864
predicted
DarkChem Lite v0.1.0
[M+H]+119.6893864
predicted
DarkChem Lite v0.1.0
[M+H]+119.332664
predicted
DeepCCS 1.0 (2019)
[M+Na]+119.0888864
predicted
DarkChem Lite v0.1.0
[M+Na]+118.8471864
predicted
DarkChem Lite v0.1.0
[M+Na]+118.9304864
predicted
DarkChem Lite v0.1.0
[M+Na]+118.9370864
predicted
DarkChem Lite v0.1.0
[M+Na]+128.31685
predicted
DeepCCS 1.0 (2019)
[M+Na]+119.0888864
predicted
DarkChem Lite v0.1.0
[M+Na]+118.8471864
predicted
DarkChem Lite v0.1.0
[M+Na]+118.9304864
predicted
DarkChem Lite v0.1.0
[M+Na]+118.9370864
predicted
DarkChem Lite v0.1.0
[M+Na]+128.31685
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000162
KEGG Compound
C00148
ChemSpider
128566
BindingDB
50000100
ChEBI
17203
ChEMBL
CHEMBL54922
ZINC
ZINC000000895360
PharmGKB
PA451125
PDBe Ligand
PRO
Wikipedia
Proline
Predicted Properties
PropertyValueSource
Water Solubility365.0 mg/mLALOGPS
logP-2.7ALOGPS
logP-2.6Chemaxon
logS0.5ALOGPS
pKa (Strongest Acidic)1.94Chemaxon
pKa (Strongest Basic)11.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity28.06 m3·mol-1Chemaxon
Polarizability11.5 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon