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Showing metabocard for Alanine betaine (HMDB0240479)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2019-10-08 18:31:12 UTC
Update Date2022-03-07 03:18:17 UTC
HMDB IDHMDB0240479
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlanine betaine
DescriptionAlanine betaine belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on Alanine betaine.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0240479 (Alanine betaine)


  Mrv1652310081920312D          

 10  9  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5 10  1  6  0  0  0
M  CHG  2   7   1   9  -1
M  END
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3D MOL for HMDB0240479 (Alanine betaine)

HMDB0240479
     RDKit          3D
Alanine betaine
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.5574    1.2288    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -0.0756   -0.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3957   -1.1180    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.8225    1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.4600    0.4642 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4680   -0.0760   -0.2112 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0075    1.1080   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.1309    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -1.2136   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    1.2131    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.1158   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    1.2223    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -0.2919   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    1.3958   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    1.9238   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.8299   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.3380    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -1.1666    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.4607    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -1.0115   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.3414   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -2.1284   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  CHG  2   5  -1   6   1
M  END
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3D SDF for HMDB0240479 (Alanine betaine)


  Mrv1652310081920312D          

 10  9  0  0  1  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
  5 10  1  6  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_ID>
HMDB0240479

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](C)(C([O-])=O)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1

> <INCHI_KEY>
CJKONRHMUGBAQI-YFKPBYRVSA-N

> <FORMULA>
C6H13NO2

> <MOLECULAR_WEIGHT>
131.175

> <EXACT_MASS>
131.094628663

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.958567205856944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(trimethylazaniumyl)propanoate

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-3.925419600138413

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.374996361650007

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
57.3173

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(trimethylammonio)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0240479 (Alanine betaine)

HMDB0240479
     RDKit          3D
Alanine betaine
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.5574    1.2288    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9619   -0.0756   -0.1631 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3957   -1.1180    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.8225    1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859   -2.4600    0.4642 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.4680   -0.0760   -0.2112 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.0075    1.1080   -0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -0.1309    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -1.2136   -1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6355    1.2131    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.1158   -0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    1.2223    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3278   -0.2919   -1.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3203    1.3958   -1.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    1.9238   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    0.8299   -1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.3380    1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -1.1666    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0344    0.4607    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -1.0115   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964   -1.3414   -1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692   -2.1284   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  CHG  2   5  -1   6   1
M  END
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PDB for HMDB0240479 (Alanine betaine)

HEADER    PROTEIN                                 08-OCT-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-19         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206   1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.540   2.667   0.000  0.00  0.00           N+1
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM   10  H   UNK     0       3.080   0.000   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    1    6    7   10                                             
CONECT    6    5    8    9                                                  
CONECT    7    2    3    4    5                                             
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0240479 (Alanine betaine)

COMPND    HMDB0240479
HETATM    1  C1  UNL     1       1.557   1.229   0.280  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.962  -0.076  -0.163  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.396  -1.118   0.802  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.868  -0.823   1.936  1.00  0.00           O  
HETATM    5  O2  UNL     1       1.286  -2.460   0.464  1.00  0.00           O1-
HETATM    6  N1  UNL     1      -0.468  -0.076  -0.211  1.00  0.00           N1+
HETATM    7  C4  UNL     1      -1.007   1.108  -0.874  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.079  -0.131   1.100  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.872  -1.214  -1.020  1.00  0.00           C  
HETATM   10  H1  UNL     1       2.636   1.213   0.012  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.044   2.116  -0.086  1.00  0.00           H  
HETATM   12  H3  UNL     1       1.535   1.222   1.406  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.328  -0.292  -1.198  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.320   1.396  -1.693  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.229   1.924  -0.168  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.986   0.830  -1.345  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.411   0.338   1.871  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.359  -1.167   1.383  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.034   0.461   1.128  1.00  0.00           H  
HETATM   20  H11 UNL     1      -1.879  -1.011  -1.440  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.096  -1.341  -1.805  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.869  -2.128  -0.378  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    6   13
CONECT    3    4    4    5
CONECT    6    7    8    9
CONECT    7   14   15   16
CONECT    8   17   18   19
CONECT    9   20   21   22
END
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SMILES for HMDB0240479 (Alanine betaine)

[H][C@](C)(C([O-])=O)[N+](C)(C)C
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INCHI for HMDB0240479 (Alanine betaine)

InChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H13NO2
Average Molecular Weight131.175
Monoisotopic Molecular Weight131.094628663
IUPAC Name(2S)-2-(trimethylazaniumyl)propanoate
Traditional Name(2S)-2-(trimethylammonio)propanoate
CAS Registry NumberNot Available
SMILES
[H][C@](C)(C([O-])=O)[N+](C)(C)C
InChI Identifier
InChI=1S/C6H13NO2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3/t5-/m0/s1
InChI KeyCJKONRHMUGBAQI-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxide
  • Organic salt
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.4ALOGPS
logP-3.9ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)2.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.32 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+138.73730932474
DeepCCS[M-H]-136.8430932474
DeepCCS[M-2H]-170.34530932474
DeepCCS[M+Na]+144.51430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.03 minutes32390414
Predicted by Siyang on May 30, 20229.0976 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.01 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid670.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid281.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid90.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid170.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid43.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid252.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid270.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)668.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid814.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid50.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1034.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid182.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate542.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA431.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water94.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Alanine betaine[H][C@](C)(C([O-])=O)[N+](C)(C)C1399.9Standard polar33892256
Alanine betaine[H][C@](C)(C([O-])=O)[N+](C)(C)C763.9Standard non polar33892256
Alanine betaine[H][C@](C)(C([O-])=O)[N+](C)(C)C946.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alanine betaine 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 - Alanine betaine 10V, Positive-QTOFsplash10-000i-9100000000-b40014aea4e87cb71f542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanine betaine 20V, Positive-QTOFsplash10-03dr-9000000000-74163a07818039e591042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanine betaine 40V, Positive-QTOFsplash10-08fr-9000000000-c0a8dab0026806bb272c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanine betaine 10V, Negative-QTOFsplash10-001i-0900000000-06466c9190b13de8e4be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanine betaine 20V, Negative-QTOFsplash10-001i-1900000000-9ab76eda22a129aee07d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanine betaine 40V, Negative-QTOFsplash10-00dl-9400000000-07e6336d413ffd247c802021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093667
KNApSAcK IDNot Available
Chemspider ID64854175
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78265175
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available