Hmdb loader

Showing metabocard for N-Isopropylacrylamide (HMDB0255163)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:44:25 UTC
Update Date2022-11-23 22:29:17 UTC
HMDB IDHMDB0255163
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-Isopropylacrylamide
DescriptionN-ISOPROPYLACRYLAMIDE belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof. N-ISOPROPYLACRYLAMIDE is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-isopropylacrylamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Isopropylacrylamide 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 HMDB0255163 (N-Isopropylacrylamide)


  Mrv1572004221603552D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   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    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  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
    0.0000    0.0000    0.0000 N   0  0  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
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  4  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0255163 (N-Isopropylacrylamide)

HMDB0255163
     RDKit          3D
N-ISOPROPYLACRYLAMIDE
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.0443   -0.1518    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.9417    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.9535    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.0906    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -0.1623   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.2444   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.0356    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.6245   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.1183   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -0.1111    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.8758    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.9415   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.5064   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -0.9001    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.9299    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -0.0037    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.6122   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -2.2740    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.0014   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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3D SDF for HMDB0255163 (N-Isopropylacrylamide)


  Mrv1572004221603552D          

  8  7  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   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    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  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
    0.0000    0.0000    0.0000 N   0  0  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
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  4  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255163

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)N=C(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)

> <INCHI_KEY>
QNILTEGFHQSKFF-UHFFFAOYSA-N

> <FORMULA>
C6H11NO

> <MOLECULAR_WEIGHT>
113.16

> <EXACT_MASS>
113.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.901058452313793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(propan-2-yl)prop-2-enimidic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.1339202573462466

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.490185878218388

> <JCHEM_PKA_STRONGEST_BASIC>
5.737159553413158

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
33.6994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-isopropylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255163 (N-Isopropylacrylamide)

HMDB0255163
     RDKit          3D
N-ISOPROPYLACRYLAMIDE
 19 18  0  0  0  0  0  0  0  0999 V2000
    3.0443   -0.1518    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.9417    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    0.9535    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.0906    0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -0.1623   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -0.2444   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -0.0356    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.6245   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -1.1183   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -0.1111    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311    1.8758    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.9415   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    0.5064   -0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -0.9001    1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.9299    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9198   -0.0037    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562   -1.6122   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -2.2740    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.0014   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  2  3
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  7 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  8 19  1  0
M  END
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PDB for HMDB0255163 (N-Isopropylacrylamide)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -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       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1    6                                                       
CONECT    5    2    3    7                                                  
CONECT    6    4    7    8                                                  
CONECT    7    5    6                                                       
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0255163 (N-Isopropylacrylamide)

COMPND    HMDB0255163
HETATM    1  C1  UNL     1       3.044  -0.152   0.166  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.340   0.942   0.291  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.890   0.953   0.174  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.145   2.091   0.303  1.00  0.00           O  
HETATM    5  N1  UNL     1       0.285  -0.162  -0.063  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.157  -0.244  -0.195  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.828  -0.036   1.167  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.472  -1.624  -0.733  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.607  -1.118  -0.031  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.116  -0.111   0.261  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.831   1.876   0.488  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.254   2.942  -0.220  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.541   0.506  -0.907  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.522  -0.900   1.780  1.00  0.00           H  
HETATM   15  H7  UNL     1      -1.441   0.930   1.568  1.00  0.00           H  
HETATM   16  H8  UNL     1      -2.920  -0.004   1.023  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.356  -1.612  -1.400  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.678  -2.274   0.139  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.599  -2.001  -1.306  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3   11
CONECT    3    4    5    5
CONECT    4   12
CONECT    5    6
CONECT    6    7    8   13
CONECT    7   14   15   16
CONECT    8   17   18   19
END
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SMILES for HMDB0255163 (N-Isopropylacrylamide)

CC(C)N=C(O)C=C
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INCHI for HMDB0255163 (N-Isopropylacrylamide)

InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-IsopropylacrylamideMeSH
Chemical FormulaC6H11NO
Average Molecular Weight113.16
Monoisotopic Molecular Weight113.084063978
IUPAC NameN-(propan-2-yl)prop-2-enimidic acid
Traditional NameN-isopropylprop-2-enimidic acid
CAS Registry NumberNot Available
SMILES
CC(C)N=C(O)C=C
InChI Identifier
InChI=1S/C6H11NO/c1-4-6(8)7-5(2)3/h4-5H,1H2,2-3H3,(H,7,8)
InChI KeyQNILTEGFHQSKFF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acrylic acids and derivatives. These are organic compounds containing acrylic acid CH2=CHCO2H or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAcrylic acids and derivatives
Direct ParentAcrylic acids and derivatives
Alternative Parents
Substituents
  • Acrylic acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.68ALOGPS
logP1.13ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.49ChemAxon
pKa (Strongest Basic)5.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.7 m³·mol⁻¹ChemAxon
Polarizability12.9 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]+124.48630932474
DeepCCS[M-H]-121.31630932474
DeepCCS[M-2H]-158.23430932474
DeepCCS[M+Na]+133.15130932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+132.932859911
AllCCS[M+Na]+134.032859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-134.532859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.9779 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1210.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid331.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid111.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid206.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid75.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid290.0 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 Acid389.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)108.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid767.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid288.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid854.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid228.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate406.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA247.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water48.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-ISOPROPYLACRYLAMIDECC(C)N=C(O)C=C1763.3Standard polar33892256
N-ISOPROPYLACRYLAMIDECC(C)N=C(O)C=C866.0Standard non polar33892256
N-ISOPROPYLACRYLAMIDECC(C)N=C(O)C=C908.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Isopropylacrylamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-d85c285a8e97ce6812d22021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Isopropylacrylamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Isopropylacrylamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Isopropylacrylamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Isopropylacrylamide 10V, Positive-QTOFsplash10-08fr-9500000000-f22a2cc6e16b5d1c87282016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Isopropylacrylamide 20V, Positive-QTOFsplash10-0a4i-9000000000-51fe4142dc8738cd37f82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Isopropylacrylamide 40V, Positive-QTOFsplash10-0a4l-9000000000-75f6d6af63de06fc23f42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Isopropylacrylamide 10V, Negative-QTOFsplash10-03di-3900000000-ff3f3a3c71434717f75e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Isopropylacrylamide 20V, Negative-QTOFsplash10-0bt9-9300000000-26cb1b236aec5f10745c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Isopropylacrylamide 40V, Negative-QTOFsplash10-0a4i-9000000000-04cc10e6f327b04a3ccd2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16637
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 ]