Metabolite Histidyl-lysine

Name
Histidyl-lysine
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 283.332
Monoisotopic: 283.164439556
Chemical Formula
C12H21N5O3
InChI Key
CZVQSYNVUHAILZ-UWVGGRQHSA-N
InChI
InChI=1S/C12H21N5O3/c13-4-2-1-3-10(12(19)20)17-11(18)9(14)5-8-6-15-7-16-8/h6-7,9-10H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1
IUPAC Name
(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}hexanoic acid
SMILES
[H][C@](N)(CC1=CN=CN1)C(O)=N[C@@]([H])(CCCCN)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0290000000-84e93107e69a348d8cca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-0290000000-37582f0c6153b352a4d1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-022d-7790000000-e6ce97a4bd6542b96bd7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0036-4910000000-cc93861305427a74c555
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-9100000000-ee912f6ba4b01aeab260
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-c6079a020930b94f1a15
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.9580544
predicted
DarkChem Lite v0.1.0
[M-H]-160.89076
predicted
DeepCCS 1.0 (2019)
[M+H]+180.7378544
predicted
DarkChem Lite v0.1.0
[M+H]+163.28688
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.6106544
predicted
DarkChem Lite v0.1.0
[M+Na]+169.49063
predicted
DeepCCS 1.0 (2019)
ChemSpider
130667
ChEBI
74052
ZINC
ZINC000001589375
Predicted Properties
PropertyValueSource
Water Solubility0.689 mg/mLALOGPS
logP-2.7ALOGPS
logP-5.7Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)3.2Chemaxon
pKa (Strongest Basic)10.29Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area150.61 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity73.19 m3·mol-1Chemaxon
Polarizability29.57 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon