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Showing metabocard for 2-Methyl-3-hydroxypropanoate (HMDB0059748)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-02-26 19:01:55 UTC
Update Date2023-02-21 17:29:19 UTC
HMDB IDHMDB0059748
Secondary Accession Numbers
  • HMDB59748
Metabolite Identification
Common Name2-Methyl-3-hydroxypropanoate
Description2-Methyl-3-hydroxypropanoate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. 2-Methyl-3-hydroxypropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Data?1677000559
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059748 (2-Methyl-3-hydroxypropanoate)


  Mrv0541 02261312012D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059748 (2-Methyl-3-hydroxypropanoate)

HMDB0059748
     RDKit          3D
2-Methyl-3-hydroxypropanoate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6973    0.2431   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.4408    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.2354    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    1.4851    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -0.4421    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.6096   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    0.5764   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.0578    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.0506   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.3414   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -1.4698    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    0.1078    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.1059   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.3033   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    1.3752   -0.4573 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
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0059748 (2-Methyl-3-hydroxypropanoate)


  Mrv0541 02261312012D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059748

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O3/c1-7-4(6)2-3-5/h5H,2-3H2,1H3

> <INCHI_KEY>
RVGLEPQPVDUSOJ-UHFFFAOYSA-N

> <FORMULA>
C4H8O3

> <MOLECULAR_WEIGHT>
104.1045

> <EXACT_MASS>
104.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.239665251772475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-hydroxypropanoate

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.6576869679999998

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.73365579364041

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4778989558616837

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
23.8144

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0059748 (2-Methyl-3-hydroxypropanoate)

HMDB0059748
     RDKit          3D
2-Methyl-3-hydroxypropanoate
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.6973    0.2431   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -0.4408    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900    0.2354    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    1.4851    0.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -0.4421    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.6096   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191    0.5764   -1.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.0578    0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0310   -0.0506   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.3414   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222   -1.4698    1.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883    0.1078    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7955   -1.1059   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014   -1.3033   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    1.3752   -0.4573 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
  5  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  5 11  1  0
  5 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0059748 (2-Methyl-3-hydroxypropanoate)

HEADER    PROTEIN                                 26-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-FEB-13         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0059748 (2-Methyl-3-hydroxypropanoate)

COMPND    HMDB0059748
HETATM    1  C1  UNL     1       2.697   0.243  -0.048  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.480  -0.441   0.263  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.290   0.235   0.457  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.290   1.485   0.356  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.977  -0.442   0.776  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.867  -0.610  -0.443  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.219   0.576  -1.035  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.473   0.058   0.719  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.031  -0.051  -1.065  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.529   1.341  -0.050  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.822  -1.470   1.183  1.00  0.00           H  
HETATM   12  H5  UNL     1      -1.588   0.108   1.520  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.796  -1.106  -0.067  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.401  -1.303  -1.184  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.120   1.375  -0.457  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6   11   12
CONECT    6    7   13   14
CONECT    7   15
END
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SMILES for HMDB0059748 (2-Methyl-3-hydroxypropanoate)

COC(=O)CCO
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INCHI for HMDB0059748 (2-Methyl-3-hydroxypropanoate)

InChI=1S/C4H8O3/c1-7-4(6)2-3-5/h5H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Methyl-3-hydroxypropanoic acidGenerator
Methyl 3-hydroxypropanoic acidGenerator
Chemical FormulaC4H8O3
Average Molecular Weight104.1045
Monoisotopic Molecular Weight104.047344122
IUPAC Namemethyl 3-hydroxypropanoate
Traditional Namemethyl 3-hydroxypropanoate
CAS Registry NumberNot Available
SMILES
COC(=O)CCO
InChI Identifier
InChI=1S/C4H8O3/c1-7-4(6)2-3-5/h5H,2-3H2,1H3
InChI KeyRVGLEPQPVDUSOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassHydroxy acids and derivatives
Sub ClassBeta hydroxy acids and derivatives
Direct ParentBeta hydroxy acids and derivatives
Alternative Parents
Substituents
  • Beta-hydroxy acid
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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
Water Solubility660 g/LALOGPS
logP-0.45ALOGPS
logP-0.66ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)15.73ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity23.81 m³·mol⁻¹ChemAxon
Polarizability10.24 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
DarkChem[M+H]+121.16331661259
DarkChem[M-H]-116.86131661259
DeepCCS[M+H]+122.50430932474
DeepCCS[M-H]-120.22430932474
DeepCCS[M-2H]-156.15930932474
DeepCCS[M+Na]+130.77630932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+131.132859911
AllCCS[M+Na]+132.332859911
AllCCS[M-H]-125.832859911
AllCCS[M+Na-2H]-129.732859911
AllCCS[M+HCOO]-134.132859911

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, 2022.1.95 minutes32390414
Predicted by Siyang on May 30, 20228.8827 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.55 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1059.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid320.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid87.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid51.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid242.3 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 Acid294.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)227.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid624.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid146.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid820.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid202.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid224.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate548.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA238.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water208.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-hydroxypropanoateCOC(=O)CCO1587.2Standard polar33892256
2-Methyl-3-hydroxypropanoateCOC(=O)CCO833.6Standard non polar33892256
2-Methyl-3-hydroxypropanoateCOC(=O)CCO917.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-3-hydroxypropanoate,1TMS,isomer #1COC(=O)CCO[Si](C)(C)C999.8Semi standard non polar33892256
2-Methyl-3-hydroxypropanoate,1TBDMS,isomer #1COC(=O)CCO[Si](C)(C)C(C)(C)C1212.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-hydroxypropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dm-9000000000-bae225594a6eba07a6bb2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-hydroxypropanoate GC-MS (1 TMS) - 70eV, Positivesplash10-0fmr-9600000000-261b5da15e29dee26dff2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methyl-3-hydroxypropanoate 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 - 2-Methyl-3-hydroxypropanoate 10V, Positive-QTOFsplash10-0abi-9300000000-0cceeb4cff4d405616732017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 20V, Positive-QTOFsplash10-059i-9100000000-57075fffb019781c5d132017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 40V, Positive-QTOFsplash10-0a6r-9000000000-b5694e492497b7780c142017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 10V, Negative-QTOFsplash10-0uk9-8900000000-a4190ce10edc979902ca2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 20V, Negative-QTOFsplash10-0fk9-9200000000-a90f5ddf54c354d363012017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 40V, Negative-QTOFsplash10-05fu-9000000000-802ddd31be2a71881c832017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 10V, Positive-QTOFsplash10-0002-9000000000-9081cdd90ee0d9568f522021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-3c5e81a64ad271f206c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 40V, Positive-QTOFsplash10-0002-9000000000-6e63bfc2216fa2d0c2542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 10V, Negative-QTOFsplash10-00di-9000000000-85ee1d7f8db31720e3cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 20V, Negative-QTOFsplash10-00di-9000000000-7d932506be0239d1de6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxypropanoate 40V, Negative-QTOFsplash10-0006-9000000000-6a27bf7907d1f7dedffb2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80252
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