Metabolite Homocysteine

Name
Homocysteine
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
S7IJP4A89K
CAS number
Not Available
Weight
Average: 135.185
Monoisotopic: 135.035399227
Chemical Formula
C4H9NO2S
InChI Key
FFFHZYDWPBMWHY-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
IUPAC Name
2-amino-4-sulfanylbutanoic acid
SMILES
NC(CCS)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-0059-0930000000-b4e6d47b81f1810f1f31
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-004i-0910000000-7b3c5664e3b6b1930674
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-004i-0910000000-0dbe4ce28b468fb874f0
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (3 TMS)GC-MSsplash10-00di-9730000000-952f5d413ee77e474820
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-03yi-3900000000-b5bcb65d1cfa2f5b4a83
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-0059-1950000000-09d1f6d02198624082ea
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-1f800d28bca4b2b7a49f
GC-MS Spectrum - EI-BGC-MSsplash10-0059-0981000000-c6d399e1bddf1f7bc057
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0059-0930000000-b4e6d47b81f1810f1f31
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00di-9730000000-952f5d413ee77e474820
GC-MS Spectrum - GC-MSGC-MSsplash10-03yi-3900000000-b5bcb65d1cfa2f5b4a83
GC-MS Spectrum - GC-MSGC-MSsplash10-0059-1950000000-09d1f6d02198624082ea
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0006-9300000000-a8fd35730e901755194e
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0a4l-9000000000-0e79cc37f5cb8f05cd37
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-052b-9000000000-694b412a6bed9a77958e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-13ea1f39ef2bd5d4d495
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-8507c9c99132719e9673
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9600000000-b9a3d1d8fe8165d1456c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-cc5b62e9ba8c1373c15f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-a8ca942fa95780d0ddbe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-9000000000-5c6cc246a2e1071d5c55
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-125.2145725
predicted
DarkChem Lite v0.1.0
[M-H]-122.249435
predicted
DarkChem Standard v0.1.0
[M-H]-131.93279
predicted
DeepCCS 1.0 (2019)
[M+H]+125.8228725
predicted
DarkChem Lite v0.1.0
[M+H]+128.6990818
predicted
DarkChem Standard v0.1.0
[M+H]+134.69398
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.4402725
predicted
DarkChem Lite v0.1.0
[M+Na]+125.3439725
predicted
DarkChem Lite v0.1.0
[M+Na]+142.98994
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0000742
KEGG Compound
C05330
ChemSpider
757
BindingDB
86202
ChEBI
58065
ChEMBL
CHEMBL310604
Wikipedia
Homocysteine
Predicted Properties
PropertyValueSource
Water Solubility14.8 mg/mLALOGPS
logP-2.3ALOGPS
logP-2.6Chemaxon
logS-0.96ALOGPS
pKa (Strongest Acidic)2.46Chemaxon
pKa (Strongest Basic)9.41Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area63.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity32.94 m3·mol-1Chemaxon
Polarizability13.44 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon