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Showing metabocard for 3-Acetyl-1-propanol (HMDB0245797)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:50:57 UTC
Update Date2021-09-26 22:54:29 UTC
HMDB IDHMDB0245797
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Acetyl-1-propanol
Description3-Acetyl-1-propanol, also known as acetopropyl alcohol, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 3-Acetyl-1-propanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-acetyl-1-propanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Acetyl-1-propanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245797 (3-Acetyl-1-propanol)


  Mrv1652309112100512D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
    1.9520    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  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  0  0  0  0
M  END
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3D MOL for HMDB0245797 (3-Acetyl-1-propanol)

HMDB0245797
     RDKit          3D
3-Acetyl-1-propanol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.7379    0.1775    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -0.2516   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -0.8571   -1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.0300    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.5099   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.1820    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.1848    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    1.0095   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -0.6607   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.5115    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.3563    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.1383    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.0416   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.5876   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -0.5836   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.6315    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.6102   -0.3623 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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3D SDF for HMDB0245797 (3-Acetyl-1-propanol)


  Mrv1652309112100512D          

  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    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
    1.9520    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  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  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245797

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3

> <INCHI_KEY>
JSHPTIGHEWEXRW-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.133

> <EXACT_MASS>
102.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.20833292136291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxypentan-2-one

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.1852942963333331

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.705093943662654

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.955751538420277

> <JCHEM_PKA_STRONGEST_BASIC>
-2.379710429704775

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
27.351399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-pentanone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245797 (3-Acetyl-1-propanol)

HMDB0245797
     RDKit          3D
3-Acetyl-1-propanol
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.7379    0.1775    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -0.2516   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -0.8571   -1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1688    0.0300    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -0.5099   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.1820    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.1848    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    1.0095   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -0.6607   -0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    0.5115    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.3563    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    1.1383    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -0.0416   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.5876   -0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -0.5836   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.6315    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.6102   -0.3623 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
M  END
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PDB for HMDB0245797 (3-Acetyl-1-propanol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+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    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    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 HMDB0245797 (3-Acetyl-1-propanol)

COMPND    HMDB0245797
HETATM    1  C1  UNL     1       2.738   0.178   0.057  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.417  -0.252  -0.459  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.353  -0.857  -1.518  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.169   0.030   0.267  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.029  -0.510  -0.468  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.268  -0.182   0.339  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.387   1.185   0.487  1.00  0.00           O  
HETATM    8  H1  UNL     1       3.085   1.010  -0.616  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.447  -0.661  -0.093  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.680   0.511   1.104  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.179  -0.356   1.312  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.068   1.138   0.366  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.050  -0.042  -1.464  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.893  -1.588  -0.613  1.00  0.00           H  
HETATM   15  H8  UNL     1      -3.189  -0.584  -0.132  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.194  -0.632   1.347  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.125   1.610  -0.362  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3    4
CONECT    4    5   11   12
CONECT    5    6   13   14
CONECT    6    7   15   16
CONECT    7   17
END
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SMILES for HMDB0245797 (3-Acetyl-1-propanol)

CC(=O)CCCO
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INCHI for HMDB0245797 (3-Acetyl-1-propanol)

InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Acetopropyl alcoholHMDB
Chemical FormulaC5H10O2
Average Molecular Weight102.133
Monoisotopic Molecular Weight102.068079562
IUPAC Name5-hydroxypentan-2-one
Traditional Name5-hydroxy-2-pentanone
CAS Registry NumberNot Available
SMILES
CC(=O)CCCO
InChI Identifier
InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3
InChI KeyJSHPTIGHEWEXRW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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-0.39ALOGPS
logP-0.19ChemAxon
logS0.56ALOGPS
pKa (Strongest Acidic)15.96ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.35 m³·mol⁻¹ChemAxon
Polarizability11.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+121.29330932474
DeepCCS[M-H]-119.10130932474
DeepCCS[M-2H]-154.93730932474
DeepCCS[M+Na]+129.70930932474
AllCCS[M+H]+124.832859911
AllCCS[M+H-H2O]+120.532859911
AllCCS[M+NH4]+128.932859911
AllCCS[M+Na]+130.132859911
AllCCS[M-H]-126.932859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-135.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Acetyl-1-propanolCC(=O)CCCO1702.6Standard polar33892256
3-Acetyl-1-propanolCC(=O)CCCO836.5Standard non polar33892256
3-Acetyl-1-propanolCC(=O)CCCO923.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Acetyl-1-propanol,2TMS,isomer #1CC(=CCCO[Si](C)(C)C)O[Si](C)(C)C1271.4Semi standard non polar33892256
3-Acetyl-1-propanol,2TMS,isomer #1CC(=CCCO[Si](C)(C)C)O[Si](C)(C)C1214.2Standard non polar33892256
3-Acetyl-1-propanol,2TMS,isomer #1CC(=CCCO[Si](C)(C)C)O[Si](C)(C)C1195.6Standard polar33892256
3-Acetyl-1-propanol,2TMS,isomer #2C=C(CCCO[Si](C)(C)C)O[Si](C)(C)C1219.5Semi standard non polar33892256
3-Acetyl-1-propanol,2TMS,isomer #2C=C(CCCO[Si](C)(C)C)O[Si](C)(C)C1245.0Standard non polar33892256
3-Acetyl-1-propanol,2TMS,isomer #2C=C(CCCO[Si](C)(C)C)O[Si](C)(C)C1220.4Standard polar33892256
3-Acetyl-1-propanol,2TBDMS,isomer #1CC(=CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1694.8Semi standard non polar33892256
3-Acetyl-1-propanol,2TBDMS,isomer #1CC(=CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1640.4Standard non polar33892256
3-Acetyl-1-propanol,2TBDMS,isomer #1CC(=CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1522.0Standard polar33892256
3-Acetyl-1-propanol,2TBDMS,isomer #2C=C(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1653.7Semi standard non polar33892256
3-Acetyl-1-propanol,2TBDMS,isomer #2C=C(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1643.2Standard non polar33892256
3-Acetyl-1-propanol,2TBDMS,isomer #2C=C(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1539.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-7cac47e7fbe63f7608482021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 10V, Positive-QTOFsplash10-0a4u-9100000000-496257f5b0c94d0715a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 20V, Positive-QTOFsplash10-0006-9000000000-222491e21a19b9278eea2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 40V, Positive-QTOFsplash10-0006-9000000000-eec12c35d5e2c66b7b542021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 10V, Negative-QTOFsplash10-0zmi-9600000000-f0c6c656f1902f5ee4152021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 20V, Negative-QTOFsplash10-052f-9100000000-c6ce5e58f1c650b1043a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 40V, Negative-QTOFsplash10-0a4i-9000000000-311b298ae4de4a886e5b2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID13447
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14066
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]