Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:08 UTC
Update Date2021-10-13 05:36:55 UTC
HMDB IDHMDB0012881
Secondary Accession Numbers
  • HMDB12881
Metabolite Identification
Common NameAcetylcarnosine
DescriptionN-Acetylcarnosine (NAC) is a naturally-occurring compound chemically related to the dipeptide carnosine. Its molecular structure is similar to carnosine with the exception that it carries an additional acetyl group. This makes NAC a more stable molecule which is not easily destroyed by carnosinase, an enzyme that breaks down carnosine to its constituent amino acids, beta-alanine and histidine. NAC is a free-radical scavenger and is particularly active against lipid peroxidation in the different parts of the lens in the eye. It is the active ingredient of eye drops used in order to prevent or treat cataract.
Structure
Data?1582753075
Synonyms
ValueSource
N-AcetylcarnosineHMDB
(2R)-2-({1-hydroxy-3-[(1-hydroxyethylidene)amino]propylidene}amino)-3-(1H-imidazol-5-yl)propanoateGenerator
Chemical FormulaC11H16N4O4
Average Molecular Weight268.2691
Monoisotopic Molecular Weight268.11715502
IUPAC Name(2R)-2-(3-acetamidopropanamido)-3-(1H-imidazol-5-yl)propanoic acid
Traditional Name(2R)-2-(3-acetamidopropanamido)-3-(3H-imidazol-4-yl)propanoic acid
CAS Registry Number56353-15-2
SMILES
CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O
InChI Identifier
InChI=1S/C11H16N4O4/c1-7(16)13-3-2-10(17)15-9(11(18)19)4-8-5-12-6-14-8/h5-6,9H,2-4H2,1H3,(H,12,14)(H,13,16)(H,15,17)(H,18,19)/t9-/m1/s1
InChI KeyBKAYIFDRRZZKNF-SECBINFHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassHybrid peptides
Direct ParentHybrid peptides
Alternative Parents
Substituents
  • Hybrid peptide
  • Histidine or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Beta amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Imidazolyl carboxylic acid derivative
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility36130 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.07 g/LALOGPS
logP-0.93ALOGPS
logP-3.2ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.61ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area124.18 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity65.01 m³·mol⁻¹ChemAxon
Polarizability26.1 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.86931661259
DarkChem[M-H]-161.10431661259
DeepCCS[M+H]+158.95230932474
DeepCCS[M-H]-156.59430932474
DeepCCS[M-2H]-189.4830932474
DeepCCS[M+Na]+165.04530932474
AllCCS[M+H]+159.932859911
AllCCS[M+H-H2O]+156.632859911
AllCCS[M+NH4]+162.932859911
AllCCS[M+Na]+163.832859911
AllCCS[M-H]-161.432859911
AllCCS[M+Na-2H]-161.632859911
AllCCS[M+HCOO]-162.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
AcetylcarnosineCC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O3751.8Standard polar33892256
AcetylcarnosineCC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O2435.7Standard non polar33892256
AcetylcarnosineCC(=O)NCCC(=O)N[C@H](CC1=CN=CN1)C(O)=O2870.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Acetylcarnosine,1TMS,isomer #1CC(=O)NCCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C2594.1Semi standard non polar33892256
Acetylcarnosine,1TMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2659.5Semi standard non polar33892256
Acetylcarnosine,1TMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C2553.9Semi standard non polar33892256
Acetylcarnosine,1TMS,isomer #4CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O2718.1Semi standard non polar33892256
Acetylcarnosine,2TMS,isomer #1CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2617.8Semi standard non polar33892256
Acetylcarnosine,2TMS,isomer #1CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2596.8Standard non polar33892256
Acetylcarnosine,2TMS,isomer #1CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3621.6Standard polar33892256
Acetylcarnosine,2TMS,isomer #2CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2574.0Semi standard non polar33892256
Acetylcarnosine,2TMS,isomer #2CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C2538.3Standard non polar33892256
Acetylcarnosine,2TMS,isomer #2CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C3619.5Standard polar33892256
Acetylcarnosine,2TMS,isomer #3CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2757.3Semi standard non polar33892256
Acetylcarnosine,2TMS,isomer #3CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C2516.6Standard non polar33892256
Acetylcarnosine,2TMS,isomer #3CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C3639.0Standard polar33892256
Acetylcarnosine,2TMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2543.2Semi standard non polar33892256
Acetylcarnosine,2TMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2677.3Standard non polar33892256
Acetylcarnosine,2TMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3684.0Standard polar33892256
Acetylcarnosine,2TMS,isomer #5CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2758.7Semi standard non polar33892256
Acetylcarnosine,2TMS,isomer #5CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2677.4Standard non polar33892256
Acetylcarnosine,2TMS,isomer #5CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C3744.2Standard polar33892256
Acetylcarnosine,2TMS,isomer #6CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2682.0Semi standard non polar33892256
Acetylcarnosine,2TMS,isomer #6CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C2595.9Standard non polar33892256
Acetylcarnosine,2TMS,isomer #6CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C3703.6Standard polar33892256
Acetylcarnosine,3TMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2552.2Semi standard non polar33892256
Acetylcarnosine,3TMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2615.7Standard non polar33892256
Acetylcarnosine,3TMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3246.7Standard polar33892256
Acetylcarnosine,3TMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2731.5Semi standard non polar33892256
Acetylcarnosine,3TMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2616.3Standard non polar33892256
Acetylcarnosine,3TMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3297.1Standard polar33892256
Acetylcarnosine,3TMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2704.7Semi standard non polar33892256
Acetylcarnosine,3TMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C2570.9Standard non polar33892256
Acetylcarnosine,3TMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C3288.7Standard polar33892256
Acetylcarnosine,3TMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2659.5Semi standard non polar33892256
Acetylcarnosine,3TMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C2722.3Standard non polar33892256
Acetylcarnosine,3TMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O)[Si](C)(C)C)[Si](C)(C)C3370.5Standard polar33892256
Acetylcarnosine,4TMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2682.5Semi standard non polar33892256
Acetylcarnosine,4TMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2676.2Standard non polar33892256
Acetylcarnosine,4TMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3034.8Standard polar33892256
Acetylcarnosine,1TBDMS,isomer #1CC(=O)NCCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C2834.5Semi standard non polar33892256
Acetylcarnosine,1TBDMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2841.4Semi standard non polar33892256
Acetylcarnosine,1TBDMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C2792.3Semi standard non polar33892256
Acetylcarnosine,1TBDMS,isomer #4CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O2962.8Semi standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #1CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3061.2Semi standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #1CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2978.1Standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #1CC(=O)N(CCC(=O)N[C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3622.4Standard polar33892256
Acetylcarnosine,2TBDMS,isomer #2CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3046.3Semi standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #2CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2925.4Standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #2CC(=O)NCCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3595.3Standard polar33892256
Acetylcarnosine,2TBDMS,isomer #3CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3224.6Semi standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #3CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2941.2Standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #3CC(=O)NCCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C3589.5Standard polar33892256
Acetylcarnosine,2TBDMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2997.0Semi standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3030.9Standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3649.2Standard polar33892256
Acetylcarnosine,2TBDMS,isomer #5CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3212.8Semi standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #5CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3044.6Standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #5CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3679.7Standard polar33892256
Acetylcarnosine,2TBDMS,isomer #6CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3175.4Semi standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #6CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C2983.0Standard non polar33892256
Acetylcarnosine,2TBDMS,isomer #6CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C3620.8Standard polar33892256
Acetylcarnosine,3TBDMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3202.0Semi standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3139.4Standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=C[NH]1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3401.1Standard polar33892256
Acetylcarnosine,3TBDMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3402.8Semi standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3203.9Standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #2CC(=O)N(CCC(=O)N[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3410.3Standard polar33892256
Acetylcarnosine,3TBDMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3402.4Semi standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3154.2Standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #3CC(=O)NCCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3385.9Standard polar33892256
Acetylcarnosine,3TBDMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3360.1Semi standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3260.6Standard non polar33892256
Acetylcarnosine,3TBDMS,isomer #4CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3466.7Standard polar33892256
Acetylcarnosine,4TBDMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3537.7Semi standard non polar33892256
Acetylcarnosine,4TBDMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3399.1Standard non polar33892256
Acetylcarnosine,4TBDMS,isomer #1CC(=O)N(CCC(=O)N([C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3298.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Acetylcarnosine GC-MS (Non-derivatized) - 70eV, Positivesplash10-022c-9340000000-84836a85524168a8642d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetylcarnosine GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9221000000-de2fd1c2648a58838dec2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetylcarnosine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 10V, Positive-QTOFsplash10-0n4i-1390000000-a4eff96c8b8a51ef137a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Positive-QTOFsplash10-0bvi-6960000000-617fa10b46b58704d9092017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Positive-QTOFsplash10-06r6-9600000000-98bf8559c9f43dce2cbf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 10V, Negative-QTOFsplash10-014i-0190000000-398790fb46688699d48f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Negative-QTOFsplash10-0l59-6970000000-7df29e865cf688e6b8a32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Negative-QTOFsplash10-0a4l-9200000000-66887a850db8f75f875c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 10V, Negative-QTOFsplash10-0uxr-0930000000-6f22f21302b9a99bf8222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Negative-QTOFsplash10-0a4i-9700000000-c73a9f07e900da42b22f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Negative-QTOFsplash10-05mo-9200000000-bc33b7dcab13e72117212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 10V, Positive-QTOFsplash10-014i-0190000000-39dd07106fe6b673d3c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 20V, Positive-QTOFsplash10-06rf-6910000000-179125e42463dc37dbb52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetylcarnosine 40V, Positive-QTOFsplash10-01po-9300000000-606c3cc147b2cd7145782021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB029196
KNApSAcK IDNot Available
Chemspider ID8396518
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcetylcarnosine
METLIN IDNot Available
PubChem Compound10221026
PDB IDNot Available
ChEBI ID172509
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1703291
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available