Carnosine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

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Name
Carnosine
Accession Number
DB11695
Type
Small Molecule
Groups
Investigational
Description

Carnosine has been investigated for the treatment of Gulf War Illness.

Structure
Thumb
Synonyms
  • L-Carnosine
Product Ingredients
IngredientUNIICASInChI Key
Carnosine Hydrochloride5II09M0I3L5852-99-3HIXYEIRACBUSON-FJXQXJEOSA-N
Carnosine Nitrate1059P8M7055852-98-2CPZFLUMGMDPGIE-FJXQXJEOSA-N
Categories
UNII
8HO6PVN24W
CAS number
305-84-0
Weight
Average: 226.2325
Monoisotopic: 226.106590334
Chemical Formula
C9H14N4O3
InChI Key
CQOVPNPJLQNMDC-ZETCQYMHSA-N
InChI
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
IUPAC Name
(2S)-2-(3-aminopropanamido)-3-(1H-imidazol-5-yl)propanoic acid
SMILES
NCCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0000033
KEGG Compound
C00386
PubChem Compound
439224
PubChem Substance
347828060
ChemSpider
388363
ChEBI
15727
ChEMBL
CHEMBL242948
HET
8V0
Wikipedia
Carnosine
PDB Entries
5yf1

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1, 2CompletedPreventionMalignancies / Peripheral Neuropathy1
2CompletedTreatmentGulf War Illness / Persian Gulf Syndrome1
2Not Yet RecruitingTreatmentPeripheral Arterial Disease (PAD)1
2, 3RecruitingTreatmentSchizophrenic Disorders1
Not AvailableCompletedTreatmentBipolar I Disorder1
Not AvailableCompletedTreatmentSchizoaffective Disorders / Schizophrenic Disorders1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility11.1 mg/mLALOGPS
logP-3ALOGPS
logP-4.5ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)9.13ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area121.1 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.56 m3·mol-1ChemAxon
Polarizability22.37 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-0a6r-0590000000-3facdeb7a9f1b833cadf
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-03di-1900000000-a39c1a1f1db8549d69fe
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-03e9-9500000000-0a9e5951251391cb0caa
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-03fr-0930000000-037f91ca363dacbc0112
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-0a4i-0900000000-d75632020730d38db12a
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-0a4i-0900000000-eae5a77f232972048ea2
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-08fr-0390000000-61159b9b20f5afda0d0c
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-03fs-0930000000-2164b41d8882cd740337
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-0a4j-0900000000-d36823b00135c9d452c9
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-001i-0900000000-2d556024df911bfcf1f0
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , PositiveLC-MS/MSsplash10-03di-0390000000-7a7d8e991b46e87abc36
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-004i-0490200000-e7a68540cb7eb6b88020
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-001i-9000000000-0ea0b380dcef3109e0dc
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-0udi-0900000000-d329921f45fac5494381
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-004i-0090000000-bf47d3f6eac10e087754
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-004i-0392411100-6efd739ab2e55ac98d81
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-0udi-0900000000-22bfeae9981523b0cbc3
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-004i-0090000000-35810c1e1756541bd16a
LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , NegativeLC-MS/MSsplash10-004i-0190000000-a4df7b97ef1090978371
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-004i-0090000000-8eb3d9ac409912a61228
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-0w4i-0930000000-4568b16b1f6ed9a27f0a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-03di-1900000000-7771effc7ceb4499f395
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-03di-6900000000-2a23069b75992b4bfcac
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-01q9-9200000000-702c77c424d21cbeb2c0
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-004i-0190000000-441d34f3fa359acb868e
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-03di-0920000000-028aaed2b4edea1ae147
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-03di-0900000000-66d22d7d01fa0ac58691
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-03di-3900000000-82a0225778ce2a1e6019
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-03e9-9600000000-1f90cb4e659c7123f787
LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , PositiveLC-MS/MSsplash10-03di-0490000000-3bfaa22335ae71573773
LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , PositiveLC-MS/MSsplash10-0udi-0900000000-5696ddb4e8774a0e9330
LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , PositiveLC-MS/MSsplash10-03di-0900000000-47202c37f03d5e0766ac
LC-MS/MS Spectrum - LC-ESI-IT (LC/MSD Trap XCT, Agilent Technologies) , PositiveLC-MS/MSsplash10-0006-9000000000-62bf1be5cdec46abffca
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-004i-0090000000-1687007acad9a504c843
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-004i-0590000000-eb40470fe7d7bdd8d679
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-03di-1910000000-61046cb53ce8e1d48aea
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-0imi-1940000000-5d85c32bd916de50b622
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-004i-0090000000-8eb3d9ac409912a61228
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0w4i-0930000000-1b9661ab9507003e40b0
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-1900000000-72b6ca59fd508325bdc2
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-6900000000-2a23069b75992b4bfcac
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-01q9-9200000000-187ed1e0d0138023d603
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-001i-9000000000-0ea0b380dcef3109e0dc
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udi-0900000000-d329921f45fac5494381
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-004i-0090000000-bf47d3f6eac10e087754
LC-MS/MS Spectrum - LC-ESI-ITFT , negativeLC-MS/MSsplash10-0udi-0900000000-c0d1ce7b00303f878a74
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0imi-1940000000-5d85c32bd916de50b622
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-0090000000-441d34f3fa359acb868e
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0920000000-7a0b00f22088d4f1520b
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-65594ec260ce96a64d33
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-3900000000-7afe49db782803a3ffa5
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03e9-9600000000-3391a9f020ebc669c1fa
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-03di-0490000000-14953bce860fb61b3a45
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0900000000-d75632020730d38db12a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0900000000-eae5a77f232972048ea2
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4j-0900000000-d36823b00135c9d452c9
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0390000000-af2402ff37514f2718e9
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0090000000-1687007acad9a504c843
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0590000000-eb40470fe7d7bdd8d679
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-1910000000-61046cb53ce8e1d48aea
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Peptidomimetics
Sub Class
Hybrid peptides
Direct Parent
Hybrid peptides
Alternative Parents
Histidine and derivatives / N-acyl-L-alpha-amino acids / Beta amino acids and derivatives / Imidazolyl carboxylic acids and derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds
show 5 more
Substituents
Hybrid peptide / Histidine or derivatives / N-acyl-alpha-amino acid / N-acyl-alpha amino acid or derivatives / N-acyl-l-alpha-amino acid / Beta amino acid or derivatives / Alpha-amino acid or derivatives / Imidazolyl carboxylic acid derivative / Azole / Heteroaromatic compound
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
dipeptide (CHEBI:15727)

Drug created on October 20, 2016 14:40 / Updated on June 04, 2019 07:25