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Showing metabocard for Nornitrogen mustard (HMDB0060688)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-18 19:13:42 UTC
Update Date2023-02-21 17:30:11 UTC
HMDB IDHMDB0060688
Secondary Accession Numbers
  • HMDB60688
Metabolite Identification
Common NameNornitrogen mustard
DescriptionNornitrogen mustard is a metabolite of cyclophosphamide. Cyclophosphamide (trade names Endoxan, Cytoxan, Neosar, Procytox, Revimmune), also known as cytophosphane, is a nitrogen mustard alkylating agent, from the oxazophorines group. An alkylating agent adds an alkyl group (CnH2n+1) to DNA. It attaches the alkyl group to the guanine base of DNA, at the number 7 nitrogen atom of the imidazole ring. It is used to treat various types of cancer and some autoimmune disorders. (Wikipedia)
Structure
Data?1677000611
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060688 (Nornitrogen mustard)

 
  Mrv0541 06181312132D          
 
  7  6  0  0  0  0            999 V2000
    5.9946   -9.4465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7091   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -9.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815   -9.4465    0.0000 Cl  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  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
Download

3D MOL for HMDB0060688 (Nornitrogen mustard)

HMDB0060688
     RDKit          3D
Nornitrogen mustard
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.1322    1.3241    1.4729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.2095    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.0139   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.5892    0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.8569    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.3914    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.5845   -1.1461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.7802    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    0.6653   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.9018   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.7911   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -0.1997    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.2907   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -1.5860    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.8918    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.1393   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
Download

3D SDF for HMDB0060688 (Nornitrogen mustard)

 
  Mrv0541 06181312132D          
 
  7  6  0  0  0  0            999 V2000
    5.9946   -9.4465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7091   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4236   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -9.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8526   -9.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5670   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2815   -9.4465    0.0000 Cl  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  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>
HMDB0060688

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCCNCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2

> <INCHI_KEY>
TXFLGZOGNOOEFZ-UHFFFAOYSA-N

> <FORMULA>
C4H9Cl2N

> <MOLECULAR_WEIGHT>
142.027

> <EXACT_MASS>
141.011204707

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.921390942898757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-chloroethyl)amine

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.136101216333333

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.211595660161313

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
33.379999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(2-chloroethyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0060688 (Nornitrogen mustard)

HMDB0060688
     RDKit          3D
Nornitrogen mustard
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.1322    1.3241    1.4729 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254    0.2095    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468   -0.0139   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.5892    0.4246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368   -0.8569    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677    0.3914    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063    1.5845   -1.1461 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.7802    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534    0.6653   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.9018   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.7911   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -0.1997    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685   -1.2907   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -1.5860    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.8918    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.1393   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  2  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0060688 (Nornitrogen mustard)

HEADER    PROTEIN                                 18-JUN-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-JUN-13         0                                  
HETATM    1 Cl   UNK     0      11.190 -17.633   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0      12.524 -16.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.857 -17.633   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      15.191 -16.863   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      16.525 -17.633   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.858 -16.863   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      19.192 -17.633   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    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 HMDB0060688 (Nornitrogen mustard)

COMPND    HMDB0060688
HETATM    1 CL1  UNL     1      -2.132   1.324   1.473  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.325   0.210   0.110  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.947  -0.014  -0.542  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.112  -0.589   0.425  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.237  -0.857   0.106  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.068   0.391   0.046  1.00  0.00           C  
HETATM    7 CL2  UNL     1       1.606   1.585  -1.146  1.00  0.00          CL  
HETATM    8  H1  UNL     1      -2.706  -0.780   0.427  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.953   0.665  -0.673  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.678   0.902  -1.037  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.073  -0.791  -1.367  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.207  -0.200   1.393  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.269  -1.291  -0.954  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.741  -1.586   0.789  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.058   0.892   1.064  1.00  0.00           H  
HETATM   16  H9  UNL     1       3.155   0.139  -0.114  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    8    9
CONECT    3    4   10   11
CONECT    4    5   12
CONECT    5    6   13   14
CONECT    6    7   15   16
END
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SMILES for HMDB0060688 (Nornitrogen mustard)

ClCCNCCCl
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INCHI for HMDB0060688 (Nornitrogen mustard)

InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,2'-DichlorodiethylamineChEBI
Bis(chloroethyl)amineChEBI
NH-LostChEBI
Nor-N-mustardHMDB
Nornitrogen mustard, hydrobromideHMDB
Nornitrogen mustard, hydroiodideHMDB
Nor-nitrogen mustardHMDB
Nornitrogen mustard, hydrochlorideHMDB
Nornitrogen mustardChEBI
Chemical FormulaC4H9Cl2N
Average Molecular Weight142.027
Monoisotopic Molecular Weight141.011204707
IUPAC Namebis(2-chloroethyl)amine
Traditional Namebis(2-chloroethyl)amine
CAS Registry NumberNot Available
SMILES
ClCCNCCCl
InChI Identifier
InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2
InChI KeyTXFLGZOGNOOEFZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassNitrogen mustard compounds
Direct ParentNitrogen mustard compounds
Alternative Parents
Substituents
  • Nitrogen mustard
  • Secondary amine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
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 Solubility32.2 g/LALOGPS
logP1ALOGPS
logP1.14ChemAxon
logS-0.64ALOGPS
pKa (Strongest Basic)8.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.38 m³·mol⁻¹ChemAxon
Polarizability13.92 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]+132.35830932474
DeepCCS[M-H]-130.27430932474
DeepCCS[M-2H]-166.20930932474
DeepCCS[M+Na]+140.96530932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+133.532859911
AllCCS[M+Na]+134.532859911
AllCCS[M-H]-137.232859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-145.732859911

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, 2022.2.91 minutes32390414
Predicted by Siyang on May 30, 20229.5257 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid661.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid335.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid112.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid227.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid70.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid273.0 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 Acid347.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)301.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid669.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid266.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1019.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid310.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate483.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA350.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water54.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nornitrogen mustardClCCNCCCl1707.7Standard polar33892256
Nornitrogen mustardClCCNCCCl1046.2Standard non polar33892256
Nornitrogen mustardClCCNCCCl1036.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Nornitrogen mustard,1TMS,isomer #1C[Si](C)(C)N(CCCl)CCCl1261.2Semi standard non polar33892256
Nornitrogen mustard,1TMS,isomer #1C[Si](C)(C)N(CCCl)CCCl1181.1Standard non polar33892256
Nornitrogen mustard,1TMS,isomer #1C[Si](C)(C)N(CCCl)CCCl1543.6Standard polar33892256
Nornitrogen mustard,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCl)CCCl1480.7Semi standard non polar33892256
Nornitrogen mustard,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCl)CCCl1434.2Standard non polar33892256
Nornitrogen mustard,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCl)CCCl1669.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Nornitrogen mustard GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-46fb83264e7e47f0b4ba2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nornitrogen mustard GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nornitrogen mustard 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 - Nornitrogen mustard 10V, Positive-QTOFsplash10-0006-1900000000-2971466ba1773c1250c32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Positive-QTOFsplash10-0006-5900000000-26864d75948077a0adb52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Positive-QTOFsplash10-03di-9000000000-6206834bb2dfe10d25302017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 10V, Negative-QTOFsplash10-0006-3900000000-1808486268d7d0f8a4f82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Negative-QTOFsplash10-0f6x-2900000000-ca43d04c5d7c47fb69b22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Negative-QTOFsplash10-004l-9000000000-ca5416150bb023c97c232017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 10V, Positive-QTOFsplash10-01ox-5900000000-644582ef807ae8dd2e1e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Positive-QTOFsplash10-03dl-9200000000-1649545d5d7008e1e9122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Positive-QTOFsplash10-03di-9000000000-21edf6e4c451927bf7092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 10V, Negative-QTOFsplash10-0006-4900000000-728137022363bac677b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 20V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nornitrogen mustard 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 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 IDC16552
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9533
PDB IDNot Available
ChEBI ID37599
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