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Showing metabocard for 1,1-Dimethylhydrazine (HMDB0244026)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:13:37 UTC
Update Date2021-09-26 22:51:29 UTC
HMDB IDHMDB0244026
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1-Dimethylhydrazine
Description1,1-Dimethylhydrazine, also known as dimazine, belongs to the class of organic compounds known as alkylhydrazines. These are organonitrogen compounds that containing a hydrazine group to which an alkyl group is attached. Based on a literature review a significant number of articles have been published on 1,1-Dimethylhydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1-dimethylhydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1-Dimethylhydrazine 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 HMDB0244026 (1,1-Dimethylhydrazine)


  Mrv1652303202019012D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
    0.0000    0.0000    0.0000 N   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
  2  4  1  0  0  0  0
M  END
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3D MOL for HMDB0244026 (1,1-Dimethylhydrazine)

HMDB0244026
     RDKit          3D
1,1-Dimethylhydrazine
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0679    1.2516    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.1835    0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -0.7227   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -0.7381   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.6641    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    1.6554    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.5815   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.9648   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.6837    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.0080   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.6977    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.1541    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0244026 (1,1-Dimethylhydrazine)


  Mrv1652303202019012D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   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
    0.0000    0.0000    0.0000 N   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
  2  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244026

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3

> <INCHI_KEY>
RHUYHJGZWVXEHW-UHFFFAOYSA-N

> <FORMULA>
C2H8N2

> <MOLECULAR_WEIGHT>
60.1

> <EXACT_MASS>
60.068748266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.049356380239683

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dimethylhydrazine

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.8680201953333333

> <ALOGPS_LOGS>
1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.876242452656313

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
19.177500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethylhydrazine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0244026 (1,1-Dimethylhydrazine)

HMDB0244026
     RDKit          3D
1,1-Dimethylhydrazine
 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0679    1.2516    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.1835    0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0418   -0.7227   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -0.7381   -0.0349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.6641    0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034    1.6554    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.5815   -0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.9648   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.6837    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929   -0.0080   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -1.6977    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.1541    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
M  END
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PDB for HMDB0244026 (1,1-Dimethylhydrazine)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0244026 (1,1-Dimethylhydrazine)

COMPND    HMDB0244026
HETATM    1  C1  UNL     1       0.068   1.252   0.302  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.083  -0.184   0.436  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.042  -0.723  -0.313  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.247  -0.738  -0.035  1.00  0.00           N  
HETATM    5  H1  UNL     1      -0.890   1.664   0.622  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.903   1.655   0.902  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.237   1.581  -0.753  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.767  -0.965  -1.363  1.00  0.00           H  
HETATM    9  H5  UNL     1      -1.380  -1.684   0.139  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.893  -0.008  -0.346  1.00  0.00           H  
HETATM   11  H7  UNL     1       1.340  -1.698   0.352  1.00  0.00           H  
HETATM   12  H8  UNL     1       2.092  -0.154   0.057  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4
CONECT    3    8    9   10
CONECT    4   11   12
END
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SMILES for HMDB0244026 (1,1-Dimethylhydrazine)

CN(C)N
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INCHI for HMDB0244026 (1,1-Dimethylhydrazine)

InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,1-DimethylhydrazinChEBI
DimazineChEBI
Gem-dimethylhydrazineChEBI
N,N-DimethylhydrazineChEBI
Unsymmetrical dimethylhydrazineChEBI
1,1-DimethyhydrazineHMDB
Dimazine dihydrochlorideHMDB
Dimazine hydrochlorideHMDB
Chemical FormulaC2H8N2
Average Molecular Weight60.1
Monoisotopic Molecular Weight60.068748266
IUPAC Name1,1-dimethylhydrazine
Traditional Name1,1-dimethylhydrazine
CAS Registry NumberNot Available
SMILES
CN(C)N
InChI Identifier
InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3
InChI KeyRHUYHJGZWVXEHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylhydrazines. These are organonitrogen compounds that containing a hydrazine group to which an alkyl group is attached.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassHydrazines and derivatives
Direct ParentAlkylhydrazines
Alternative Parents
Substituents
  • Alkylhydrazine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP-1ALOGPS
logP-0.87ChemAxon
logS1.21ALOGPS
pKa (Strongest Basic)5.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.18 m³·mol⁻¹ChemAxon
Polarizability7.05 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]+117.11330932474
DeepCCS[M-H]-115.21730932474
DeepCCS[M-2H]-150.46730932474
DeepCCS[M+Na]+124.91330932474
AllCCS[M+H]+123.532859911
AllCCS[M+H-H2O]+119.132859911
AllCCS[M+NH4]+127.632859911
AllCCS[M+Na]+128.832859911
AllCCS[M-H]-141.632859911
AllCCS[M+Na-2H]-148.632859911
AllCCS[M+HCOO]-156.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.0302 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid499.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid316.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid82.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid223.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid62.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid253.4 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 Acid252.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)732.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid562.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid36.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid585.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid208.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid258.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate635.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA458.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water226.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,1-DimethylhydrazineCN(C)N1012.5Standard polar33892256
1,1-DimethylhydrazineCN(C)N504.6Standard non polar33892256
1,1-DimethylhydrazineCN(C)N509.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,1-Dimethylhydrazine,1TMS,isomer #1CN(C)N[Si](C)(C)C805.2Semi standard non polar33892256
1,1-Dimethylhydrazine,1TMS,isomer #1CN(C)N[Si](C)(C)C815.2Standard non polar33892256
1,1-Dimethylhydrazine,1TMS,isomer #1CN(C)N[Si](C)(C)C907.6Standard polar33892256
1,1-Dimethylhydrazine,2TMS,isomer #1CN(C)N([Si](C)(C)C)[Si](C)(C)C1089.6Semi standard non polar33892256
1,1-Dimethylhydrazine,2TMS,isomer #1CN(C)N([Si](C)(C)C)[Si](C)(C)C1019.0Standard non polar33892256
1,1-Dimethylhydrazine,2TMS,isomer #1CN(C)N([Si](C)(C)C)[Si](C)(C)C1005.9Standard polar33892256
1,1-Dimethylhydrazine,1TBDMS,isomer #1CN(C)N[Si](C)(C)C(C)(C)C1034.2Semi standard non polar33892256
1,1-Dimethylhydrazine,1TBDMS,isomer #1CN(C)N[Si](C)(C)C(C)(C)C991.3Standard non polar33892256
1,1-Dimethylhydrazine,1TBDMS,isomer #1CN(C)N[Si](C)(C)C(C)(C)C1070.9Standard polar33892256
1,1-Dimethylhydrazine,2TBDMS,isomer #1CN(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1441.0Semi standard non polar33892256
1,1-Dimethylhydrazine,2TBDMS,isomer #1CN(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1416.7Standard non polar33892256
1,1-Dimethylhydrazine,2TBDMS,isomer #1CN(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1263.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethylhydrazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2020-06-30Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,1-Dimethylhydrazine 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 - 1,1-Dimethylhydrazine 10V, Positive-QTOFsplash10-03di-9000000000-84ed234b89f2ab3c10492016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 20V, Positive-QTOFsplash10-03di-9000000000-14de7790574f76a87fbb2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 40V, Positive-QTOFsplash10-03di-9000000000-f40d82aa19dd370b9fdd2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 10V, Negative-QTOFsplash10-0a4i-9000000000-2902ab8dc71d382146702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 20V, Negative-QTOFsplash10-0a4i-9000000000-a34994628221d0c650432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 40V, Negative-QTOFsplash10-0a4l-9000000000-4809cbb2b7220ae22b3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 10V, Positive-QTOFsplash10-03di-9000000000-deb1feba2b8cd7e680cd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 20V, Positive-QTOFsplash10-03dl-9000000000-bc502ea45be7b72d7e062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 40V, Positive-QTOFsplash10-03dl-9000000000-eea67164736f93545ccf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 10V, Negative-QTOFsplash10-0a4i-9000000000-268d8f24426d56d278382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 20V, Negative-QTOFsplash10-0a4l-9000000000-1813d7a9daa849e54b912021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,1-Dimethylhydrazine 40V, Negative-QTOFsplash10-0006-9000000000-4fee585c563dccc8b6082021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDC00009338
Chemspider ID5756
KEGG Compound IDC19233
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkUnsymmetrical_dimethylhydrazine
METLIN IDNot Available
PubChem Compound5976
PDB IDNot Available
ChEBI ID18853
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 ]