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Showing metabocard for (R)-glycerol 1-acetate (HMDB0012485)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:01:29 UTC
Update Date2023-02-21 17:17:49 UTC
HMDB IDHMDB0012485
Secondary Accession Numbers
  • HMDB12485
Metabolite Identification
Common Name(R)-glycerol 1-acetate
DescriptionGlycerol acetate is the ester produced from the esterification of glycerol with acetic acid. Multiple products can be produced from this reaction; these include the monoacetylglycerols (MAG), diacetylglycerols (DAG), and triacetalglycerol (TAG) (also known as triacetin). (Wikipedia).
Structure
Data?1676999869
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012485 ((R)-glycerol 1-acetate)


  Mrv0541 02251208052D          

  9  8  0  0  1  0            999 V2000
   10.9300  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675  -12.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675  -10.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9925  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4050  -10.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9925   -9.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6425   -9.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012485 ((R)-glycerol 1-acetate)

HMDB0012485
     RDKit          3D
(R)-glycerol 1-acetate
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1156    0.5512   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.4232   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.5011   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.0943   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -1.0011   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.3980    0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2725   -0.2233    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    0.9703   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    1.4468    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.2508    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    1.1395   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -0.0581   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -1.2165   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -1.9568    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -1.0377    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -0.9197    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.6972   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.9442   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    0.8298    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  1
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

3D SDF for HMDB0012485 ((R)-glycerol 1-acetate)


  Mrv0541 02251208052D          

  9  8  0  0  1  0            999 V2000
   10.9300  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7550  -11.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675  -12.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1675  -10.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9925  -10.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4050  -10.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9925   -9.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6425   -9.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012485

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m0/s1

> <INCHI_KEY>
KMZHZAAOEWVPSE-YFKPBYRVSA-N

> <FORMULA>
C5H10O4

> <MOLECULAR_WEIGHT>
134.1305

> <EXACT_MASS>
134.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.107607801416863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl acetate

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.3978886123333332

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.561715005356607

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619259107843458

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686842423156357

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
29.667599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012485 ((R)-glycerol 1-acetate)

HMDB0012485
     RDKit          3D
(R)-glycerol 1-acetate
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.1156    0.5512   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -0.4232   -0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -1.5011   -1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.0943   -0.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -1.0011   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5573   -0.3980    0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2725   -0.2233    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786    0.9703   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9859    1.4468    0.5035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8512    1.2508    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    1.1395   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -0.0581   -0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -1.2165   -1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1307   -1.9568    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -1.0377    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -0.9197    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516    1.6972   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794    0.9442   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2659    0.8298    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  1
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
M  END
Download

PDB for HMDB0012485 ((R)-glycerol 1-acetate)

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      20.403 -21.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.943 -21.537   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      22.713 -22.871   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      22.713 -20.203   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      24.253 -20.203   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.023 -18.870   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      24.253 -17.536   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      26.563 -18.870   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      27.333 -17.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0012485 ((R)-glycerol 1-acetate)

COMPND    HMDB0012485
HETATM    1  C1  UNL     1       3.116   0.551  -0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.003  -0.423  -0.578  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.138  -1.501  -1.174  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.739  -0.094  -0.087  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.329  -1.001  -0.288  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.557  -0.398   0.338  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.272  -0.223   1.707  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.879   0.970  -0.207  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.986   1.447   0.504  1.00  0.00           O  
HETATM   10  H1  UNL     1       2.851   1.251   0.456  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.348   1.140  -1.248  1.00  0.00           H  
HETATM   12  H3  UNL     1       4.014  -0.058  -0.115  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.517  -1.217  -1.354  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.131  -1.957   0.245  1.00  0.00           H  
HETATM   15  H6  UNL     1      -2.431  -1.038   0.227  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.610  -0.920   2.009  1.00  0.00           H  
HETATM   17  H8  UNL     1      -1.052   1.697  -0.032  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.179   0.944  -1.274  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.266   0.830   1.226  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   13   14
CONECT    6    7    8   15
CONECT    7   16
CONECT    8    9   17   18
CONECT    9   19
END
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SMILES for HMDB0012485 ((R)-glycerol 1-acetate)

CC(=O)OC[C@@H](O)CO
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INCHI for HMDB0012485 ((R)-glycerol 1-acetate)

InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(R)-Glycerol 1-acetic acidGenerator
1-MonoacetylglycerolHMDB
AcetylglycerolHMDB
alpha-MonoacetinHMDB
Propanetriol 1-acetateHMDB
(2S)-2,3-Dihydroxypropyl acetic acidGenerator
Chemical FormulaC5H10O4
Average Molecular Weight134.1305
Monoisotopic Molecular Weight134.057908808
IUPAC Name(2S)-2,3-dihydroxypropyl acetate
Traditional Name(2S)-2,3-dihydroxypropyl acetate
CAS Registry Number106-61-6
SMILES
CC(=O)OC[C@@H](O)CO
InChI Identifier
InChI=1S/C5H10O4/c1-4(7)9-3-5(8)2-6/h5-6,8H,2-3H2,1H3/t5-/m0/s1
InChI KeyKMZHZAAOEWVPSE-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassMonoradylglycerols
Direct Parent1-monoacylglycerols
Alternative Parents
Substituents
  • 1-acyl-sn-glycerol
  • Secondary alcohol
  • Carboxylic acid ester
  • 1,2-diol
  • 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
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility769 g/LALOGPS
logP-1.1ALOGPS
logP-1.4ChemAxon
logS0.76ALOGPS
pKa (Strongest Acidic)13.62ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.67 m³·mol⁻¹ChemAxon
Polarizability13.11 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]+129.17231661259
DarkChem[M-H]-121.98231661259
DeepCCS[M+H]+124.22430932474
DeepCCS[M-H]-121.13130932474
DeepCCS[M-2H]-157.93830932474
DeepCCS[M+Na]+133.10230932474
AllCCS[M+H]+131.832859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+135.632859911
AllCCS[M+Na]+136.632859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-133.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(R)-glycerol 1-acetateCC(=O)OC[C@@H](O)CO2185.5Standard polar33892256
(R)-glycerol 1-acetateCC(=O)OC[C@@H](O)CO1133.4Standard non polar33892256
(R)-glycerol 1-acetateCC(=O)OC[C@@H](O)CO1172.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(R)-glycerol 1-acetate,1TMS,isomer #1CC(=O)OC[C@H](CO)O[Si](C)(C)C1180.5Semi standard non polar33892256
(R)-glycerol 1-acetate,1TMS,isomer #2CC(=O)OC[C@@H](O)CO[Si](C)(C)C1188.9Semi standard non polar33892256
(R)-glycerol 1-acetate,2TMS,isomer #1CC(=O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C1294.0Semi standard non polar33892256
(R)-glycerol 1-acetate,1TBDMS,isomer #1CC(=O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C1413.8Semi standard non polar33892256
(R)-glycerol 1-acetate,1TBDMS,isomer #2CC(=O)OC[C@@H](O)CO[Si](C)(C)C(C)(C)C1418.0Semi standard non polar33892256
(R)-glycerol 1-acetate,2TBDMS,isomer #1CC(=O)OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1740.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (R)-glycerol 1-acetate GC-MS (2 TMS) - 70eV, Positivesplash10-0ukl-9450000000-c41193b4a5ab62f8301f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (R)-glycerol 1-acetate 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 - (R)-glycerol 1-acetate 10V, Positive-QTOFsplash10-0udi-0900000000-eaa09ba6ebf588eb5b6b2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 20V, Positive-QTOFsplash10-0udi-0900000000-eaa09ba6ebf588eb5b6b2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 40V, Positive-QTOFsplash10-0yw6-6900000000-ed93f8f385433ec956b32017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 10V, Positive-QTOFsplash10-0006-0900000000-b4822a14e1112ad5a7d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 20V, Positive-QTOFsplash10-0006-0900000000-b4822a14e1112ad5a7d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 40V, Positive-QTOFsplash10-0005-9500000000-acfdf7effa393527a7cf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 10V, Positive-QTOFsplash10-05oy-9100000000-3c65f9c4e0b5fa8584272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 20V, Positive-QTOFsplash10-052g-9000000000-dc65e0978436cb65ed7e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 40V, Positive-QTOFsplash10-0006-9000000000-2b3ffdc8c96042be0bd12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 10V, Positive-QTOFsplash10-0udi-0900000000-e039e2676a44191e854c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 20V, Positive-QTOFsplash10-0udi-0900000000-e039e2676a44191e854c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 40V, Positive-QTOFsplash10-02to-8900000000-0548f7ddac7f200459a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-cd39551028ded46b72c82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-7f533bb402f13c7f13512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (R)-glycerol 1-acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-57efb85ba2c5a7c82d4c2021-09-23Wishart 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

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB029093
KNApSAcK IDNot Available
Chemspider ID5361868
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6993818
PDB IDNot Available
ChEBI ID173558
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1495631
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.