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Showing metabocard for 1-(3-Aminopropyl)-pyrrolinium (HMDB0302340)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:02:07 UTC
Update Date2021-09-23 17:02:07 UTC
HMDB IDHMDB0302340
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(3-Aminopropyl)-pyrrolinium
Description1-(3-aminopropyl)-pyrrolinium is a member of the class of compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 1-(3-aminopropyl)-pyrrolinium is soluble (in water) and a very strong basic compound (based on its pKa). 1-(3-aminopropyl)-pyrrolinium can be found in barley, common wheat, corn, and oat, which makes 1-(3-aminopropyl)-pyrrolinium a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)


  Mrv0541 02241212502D          

  9 10  0  0  0  0            999 V2000
   -0.2652    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.0625    0.0000 C   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
  1  7  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)

HMDB0302340
     RDKit          3D
1-(3-Aminopropyl)-pyrrolinium
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.0983    0.8229    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.4674   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.3470    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.6790   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.4346    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.2976   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.9033    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.4908    0.5955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.4403    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.5201    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.6244    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -0.9503   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.2172   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -2.2796   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.3602   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.2173   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.8114    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.4950    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.2031   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.2285    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.7720   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    1.5424   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    2.4150    0.6703 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
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)


  Mrv0541 02241212502D          

  9 10  0  0  0  0            999 V2000
   -0.2652    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.0625    0.0000 C   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
  1  7  1  0  0  0  0
  1  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302340

> <DATABASE_NAME>
hmdb

> <SMILES>
C1CC2NCCCN2C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2

> <INCHI_KEY>
IHGJZNUBLMAEGL-UHFFFAOYSA-N

> <FORMULA>
C7H14N2

> <MOLECULAR_WEIGHT>
126.1995

> <EXACT_MASS>
126.115698458

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.027490153737169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octahydropyrrolo[1,2-a]pyrimidine

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
0.21717491733333277

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.686843806366944

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
37.9979

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octahydropyrrolo[1,2-a]pyrimidine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)

HMDB0302340
     RDKit          3D
1-(3-Aminopropyl)-pyrrolinium
 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.0983    0.8229    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688   -0.4674   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -1.3470    0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.6790   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.4346    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -0.2976   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109    0.9033    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.4908    0.5955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    1.4403    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    1.5201    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    0.6244    1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444   -0.9503   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.2172   -1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -2.2796   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -0.3602   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.2173   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.8114    1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981   -0.4950    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358   -0.2031   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    1.2285    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    1.7720   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    1.5424   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297    2.4150    0.6703 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
  7  8  1  0
  8  9  1  0
  9  1  1  0
  8  4  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.495   3.850   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.829   3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -1.829   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.495   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.839   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.839   3.080   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.495   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.172   5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.172   3.850   0.000  0.00  0.00           C+0
CONECT    1    2    7    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    9                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    6    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END
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3D PDB for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)

COMPND    HMDB0302340
HETATM    1  C1  UNL     1      -2.098   0.823   0.395  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.169  -0.467  -0.384  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.076  -1.347   0.064  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.139  -0.679  -0.277  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.384  -1.435   0.073  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.414  -0.298  -0.005  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.611   0.903   0.464  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.253   0.491   0.596  1.00  0.00           N  
HETATM    9  C7  UNL     1      -0.719   1.440   0.160  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.869   1.520   0.029  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.266   0.624   1.477  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.144  -0.950  -0.319  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.892  -0.217  -1.449  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.187  -2.280  -0.402  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.216  -0.360  -1.325  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.585  -2.217  -0.669  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.396  -1.811   1.116  1.00  0.00           H  
HETATM   18  H9  UNL     1       3.298  -0.495   0.596  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.636  -0.203  -1.107  1.00  0.00           H  
HETATM   20  H11 UNL     1       2.013   1.229   1.465  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.735   1.772  -0.210  1.00  0.00           H  
HETATM   22  H13 UNL     1      -0.630   1.542  -0.957  1.00  0.00           H  
HETATM   23  H14 UNL     1      -0.630   2.415   0.670  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14
CONECT    4    5    8   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8    9
CONECT    9   22   23
END
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SMILES for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)

C1CC2NCCCN2C1
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INCHI for HMDB0302340 (1-(3-Aminopropyl)-pyrrolinium)

InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14N2
Average Molecular Weight126.1995
Monoisotopic Molecular Weight126.115698458
IUPAC Nameoctahydropyrrolo[1,2-a]pyrimidine
Traditional Nameoctahydropyrrolo[1,2-a]pyrimidine
CAS Registry NumberNot Available
SMILES
C1CC2NCCCN2C1
InChI Identifier
InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2
InChI KeyIHGJZNUBLMAEGL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolopyrimidines
Sub ClassNot Available
Direct ParentPyrrolopyrimidines
Alternative Parents
Substituents
  • Pyrrolopyrimidine
  • N-alkylpyrrolidine
  • 1,3-diazinane
  • Pyrrolidine
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Aminal
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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-0.06ALOGPS
logP0.22ChemAxon
logS0.52ALOGPS
pKa (Strongest Basic)8.69ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area15.27 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38 m³·mol⁻¹ChemAxon
Polarizability15.03 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+126.63932859911
AllCCS[M+H-H2O]+121.83232859911
AllCCS[M+Na]+132.42332859911
AllCCS[M+NH4]+131.12732859911
AllCCS[M-H]-127.28432859911
AllCCS[M+Na-2H]-129.03932859911
AllCCS[M+HCOO]-131.01732859911
DeepCCS[M+H]+131.13730932474
DeepCCS[M-H]-128.97730932474
DeepCCS[M-2H]-164.81730932474
DeepCCS[M+Na]+139.67730932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.241 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.65 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid371.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid265.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid91.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid50.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid246.3 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 Acid239.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)682.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid571.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid36.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid822.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid173.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid179.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate671.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA402.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water232.7 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(3-Aminopropyl)-pyrrolinium,1TMS,isomer #1C[Si](C)(C)N1CCCN2CCCC211274.4Semi standard non polar33892256
1-(3-Aminopropyl)-pyrrolinium,1TMS,isomer #1C[Si](C)(C)N1CCCN2CCCC211283.8Standard non polar33892256
1-(3-Aminopropyl)-pyrrolinium,1TMS,isomer #1C[Si](C)(C)N1CCCN2CCCC211909.1Standard polar33892256
1-(3-Aminopropyl)-pyrrolinium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN2CCCC211507.5Semi standard non polar33892256
1-(3-Aminopropyl)-pyrrolinium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN2CCCC211511.0Standard non polar33892256
1-(3-Aminopropyl)-pyrrolinium,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN2CCCC212153.3Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Positive-QTOFsplash10-004i-0900000000-879dee2c5f5b8e8a86eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Positive-QTOFsplash10-004i-4900000000-cc954473c187d7d738e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Positive-QTOFsplash10-0006-9000000000-67c8f183fbf080a36b522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Negative-QTOFsplash10-004i-0900000000-13906a7dd9f3744ba4712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Negative-QTOFsplash10-004i-4900000000-ceeb0249a2c7d5aca9bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Negative-QTOFsplash10-0aou-9100000000-0e121dafa9b9eed78f372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Positive-QTOFsplash10-004i-0900000000-406535592ca496c09e6a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Positive-QTOFsplash10-0059-5900000000-e494f616433ae0b225ae2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Positive-QTOFsplash10-0aw9-9000000000-39cc36388bd6fcd18c472021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 10V, Negative-QTOFsplash10-004i-0900000000-83cdbfe9f4442c3e053f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 20V, Negative-QTOFsplash10-004i-0900000000-483d4cc315fdd21ac3fe2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(3-Aminopropyl)-pyrrolinium 40V, Negative-QTOFsplash10-000x-9100000000-76093dc5f4cdc08bca092021-10-21Wishart 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 IDFDB004191
KNApSAcK IDNot Available
Chemspider ID9269766
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID73949
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