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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:07 UTC

Update Date

2021-09-26 22:52:07 UTC

HMDB ID

HMDB0244407

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-(+)-1-Benzyl-3-aminopyrrolidine

Description

(S)-(+)-1-Benzyl-3-aminopyrrolidine belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Based on a literature review a small amount of articles have been published on (S)-(+)-1-Benzyl-3-aminopyrrolidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-(+)-1-benzyl-3-aminopyrrolidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-(+)-1-Benzyl-3-aminopyrrolidine 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0244407
     RDKit          3D
(S)-(+)-1-Benzyl-3-aminopyrrolidine
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9449    1.0338    1.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.9070   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -0.3919   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -1.3522   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.5975    0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.1409   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4627   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.8274    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1542    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.8812    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    1.2546   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    0.5790   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.7850   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    1.0879    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.1321    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.7817   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.2826   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.6784   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.9461   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -2.1167    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -2.2194   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -1.0549   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.6263    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -0.4466    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    1.3994    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.0671   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    0.8942   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.5029    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.9921   -1.2806 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13  2  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0244407
     RDKit          3D
(S)-(+)-1-Benzyl-3-aminopyrrolidine
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9449    1.0338    1.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.9070   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -0.3919   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -1.3522   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.5975    0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.1409   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4627   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.8274    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1542    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.8812    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    1.2546   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    0.5790   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.7850   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    1.0879    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.1321    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.7817   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.2826   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.6784   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.9461   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -2.1167    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -2.2194   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -1.0549   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.6263    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -0.4466    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    1.3994    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.0671   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    0.8942   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.5029    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.9921   -1.2806 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13  2  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       5.048  -3.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.572  -4.795   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.032  -4.795   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       2.556  -3.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802  -2.425   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.802  -0.885   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.127  -6.041   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.595  -5.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.310  -7.126   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.842  -6.965   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.468  -5.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.563  -4.312   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.031  -4.473   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

COMPND    HMDB0244407
HETATM    1  N1  UNL     1       2.945   1.034   1.255  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.622   0.907  -0.150  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.058  -0.392  -0.741  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.976  -1.352  -0.373  1.00  0.00           C  
HETATM    5  N2  UNL     1       0.837  -0.598   0.108  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.341  -1.141  -0.490  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.593  -0.463  -0.080  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.307  -0.827   1.043  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.486  -0.154   1.386  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.959   0.881   0.616  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.262   1.255  -0.501  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.104   0.579  -0.821  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.094   0.785  -0.246  1.00  0.00           C  
HETATM   14  H1  UNL     1       2.092   1.088   1.859  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.426   0.132   1.530  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.968   1.782  -0.731  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.175  -0.283  -1.823  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.026  -0.678  -0.278  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.728  -1.946  -1.290  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.304  -2.117   0.378  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.385  -2.219  -0.240  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.238  -1.055  -1.592  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.953  -1.626   1.649  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.047  -0.447   2.276  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.882   1.399   0.894  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.590   2.067  -1.148  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.576   0.894  -1.708  1.00  0.00           H  
HETATM   28  H15 UNL     1       0.692   1.503   0.499  1.00  0.00           H  
HETATM   29  H16 UNL     1       0.779   0.992  -1.281  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   13   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   13
CONECT    6    7   21   22
CONECT    7    8    8   12
CONECT    8    9   23
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   27
CONECT   13   28   29
END

HMDB0244407
     RDKit          3D
(S)-(+)-1-Benzyl-3-aminopyrrolidine
 29 30  0  0  0  0  0  0  0  0999 V2000
    2.9449    1.0338    1.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222    0.9070   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -0.3919   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -1.3522   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368   -0.5975    0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.1409   -0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929   -0.4627   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.8274    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1542    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593    0.8812    0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    1.2546   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040    0.5790   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942    0.7850   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    1.0879    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.1321    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681    1.7817   -0.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.2826   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258   -0.6784   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.9461   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043   -2.1167    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -2.2194   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2379   -1.0549   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.6263    1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -0.4466    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    1.3994    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5896    2.0671   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756    0.8942   -1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    1.5029    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    0.9921   -1.2806 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
 13  2  1  0
 12  7  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  6 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆N₂

Average Molecular Weight

176.263

Monoisotopic Molecular Weight

176.131348523

IUPAC Name

1-benzylpyrrolidin-3-amine

Traditional Name

1-benzylpyrrolidin-3-amine

CAS Registry Number

Not Available

SMILES

NC1CCN(CC2=CC=CC=C2)C1

InChI Identifier

InChI=1S/C11H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9,12H2

InChI Key

HBVNLKQGRZPGRP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Benzylamine
Phenylmethylamine
Aralkylamine
N-alkylpyrrolidine
Pyrrolidine
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Primary amine
Organopnictogen compound
Organonitrogen compound
Primary aliphatic amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.66	ALOGPS
logP	1.07	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Basic)	9.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.12 m³·mol⁻¹	ChemAxon
Polarizability	20.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	140.11	30932474
DeepCCS	[M-H]-	137.662	30932474
DeepCCS	[M-2H]-	174.027	30932474
DeepCCS	[M+Na]+	149.208	30932474
AllCCS	[M+H]+	141.0	32859911
AllCCS	[M+H-H2O]+	136.6	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.2	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-(+)-1-Benzyl-3-aminopyrrolidine	NC1CCN(CC2=CC=CC=C2)C1	2347.0	Standard polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine	NC1CCN(CC2=CC=CC=C2)C1	1534.2	Standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine	NC1CCN(CC2=CC=CC=C2)C1	1503.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-(+)-1-Benzyl-3-aminopyrrolidine,1TMS,isomer #1	C[Si](C)(C)NC1CCN(CC2=CC=CC=C2)C1	1728.7	Semi standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,1TMS,isomer #1	C[Si](C)(C)NC1CCN(CC2=CC=CC=C2)C1	1711.5	Standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,1TMS,isomer #1	C[Si](C)(C)NC1CCN(CC2=CC=CC=C2)C1	2177.9	Standard polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,2TMS,isomer #1	C[Si](C)(C)N(C1CCN(CC2=CC=CC=C2)C1)[Si](C)(C)C	1815.4	Semi standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,2TMS,isomer #1	C[Si](C)(C)N(C1CCN(CC2=CC=CC=C2)C1)[Si](C)(C)C	1870.9	Standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,2TMS,isomer #1	C[Si](C)(C)N(C1CCN(CC2=CC=CC=C2)C1)[Si](C)(C)C	2208.5	Standard polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCN(CC2=CC=CC=C2)C1	1954.6	Semi standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCN(CC2=CC=CC=C2)C1	1953.0	Standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1CCN(CC2=CC=CC=C2)C1	2326.9	Standard polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1CCN(CC2=CC=CC=C2)C1)[Si](C)(C)C(C)(C)C	2266.0	Semi standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1CCN(CC2=CC=CC=C2)C1)[Si](C)(C)C(C)(C)C	2284.0	Standard non polar	33892256
(S)-(+)-1-Benzyl-3-aminopyrrolidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1CCN(CC2=CC=CC=C2)C1)[Si](C)(C)C(C)(C)C	2386.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-e6baf6b2daeb13eeca5c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine 10V, Positive-QTOF	splash10-002f-7900000000-14ed286e56604f98149e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine 20V, Positive-QTOF	splash10-0006-9000000000-602d1ed8ec19c70ee79e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine 40V, Positive-QTOF	splash10-0006-9000000000-71fd92d3818f64f4fed5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine 10V, Negative-QTOF	splash10-004i-1900000000-f122aecb9f0762b233b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine 20V, Negative-QTOF	splash10-004i-4900000000-54732948d23647144795	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-(+)-1-Benzyl-3-aminopyrrolidine 40V, Negative-QTOF	splash10-0ufr-9700000000-dbd16cf48c160e2704d6	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2037375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2756613

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for (S)-(+)-1-Benzyl-3-aminopyrrolidine (HMDB0244407)

MOL for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

3D MOL for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

3D SDF for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

3D-SDF for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

PDB for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

3D PDB for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

SMILES for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

INCHI for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

Structure for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

3D Structure for HMDB0244407 ((S)-(+)-1-Benzyl-3-aminopyrrolidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra