MiMeDB: Showing metabocard for Acisoga (MMDBc0000838)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 23:04:55 UTC

Update Date

2024-04-30 19:33:47 UTC

Metabolite ID

MMDBc0000838

Metabolite Identification

Common Name

Acisoga

Description

N-(3-acetamidopropyl)pyrrolidin-2-one is a catabolic product of spermidine and is formed from N1-acetylspermidine. It is classified as a member of the N-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-(3-acetamidopropyl)pyrrolidin-2-one is considered to be soluble (in water) and relatively neutral. (Chemosummarizer) It is excreted in the urine. The urinary level of N-(3-acetamidopropyl)pyrrolidin-2-one is increased in patients with non-Hodgkin's lymphoma.

Structure

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

HMDB0061384
     RDKit          3D
N-(3-acetamidopropyl)pyrrolidin-2-one
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.1778   -0.3788    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.7088    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    1.8710    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.3180   -0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.0534   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    0.2939    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.2665   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.0741   -0.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.0103    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258   -0.6264    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.5192   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.0148   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    2.1738   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.3043    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -1.3382    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -0.1405    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.6301   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.2071   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    0.2739   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.3741    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.1906    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.1719   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.3582   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.0501    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.0016    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.2678    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.4736    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    1.3027    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.0892   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HMDB0061384
     RDKit          3D
N-(3-acetamidopropyl)pyrrolidin-2-one
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.1778   -0.3788    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.7088    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    1.8710    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.3180   -0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.0534   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    0.2939    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.2665   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.0741   -0.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.0103    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258   -0.6264    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.5192   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.0148   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    2.1738   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.3043    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -1.3382    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -0.1405    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.6301   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.2071   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    0.2739   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.3741    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.1906    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.1719   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.3582   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.0501    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.0016    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.2678    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.4736    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    1.3027    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.0892   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

HEADER    PROTEIN                                 16-DEC-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-DEC-13         0                                  
HETATM    1  C   UNK     0       1.494   3.025   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.056   2.474   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.137   0.936   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.625   0.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.463   1.829   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.893   4.513   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.277   3.244   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.611   2.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.611   0.934   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -3.945   0.164   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.278   0.934   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.278   2.474   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.612   0.164   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    1                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0061384
HETATM    1  C1  UNL     1       5.178  -0.379   0.784  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.161   0.709   0.422  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.594   1.871   0.710  1.00  0.00           O  
HETATM    4  N1  UNL     1       2.966   0.318  -0.141  1.00  0.00           N  
HETATM    5  C3  UNL     1       1.830  -0.053  -0.676  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.522   0.294   0.063  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.579  -0.267  -0.825  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.892  -0.074  -0.322  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.593  -1.010   0.539  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.026  -0.626   0.601  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.179   0.519  -0.356  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.790   1.015  -0.533  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.377   2.174  -0.820  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.236  -0.304   1.884  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.730  -1.338   0.502  1.00  0.00           H  
HETATM   16  H3  UNL     1       6.114  -0.141   0.271  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.582   1.630  -0.199  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.755  -1.207  -0.720  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.624   0.274  -1.739  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.452   1.374   0.220  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.517  -0.191   1.053  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.406   0.172  -1.836  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.328  -1.358  -0.965  1.00  0.00           H  
HETATM   24  H11 UNL     1      -2.500  -2.050   0.144  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.107  -1.002   1.550  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.347  -0.268   1.610  1.00  0.00           H  
HETATM   27  H14 UNL     1      -4.698  -1.474   0.303  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.868   1.303   0.035  1.00  0.00           H  
HETATM   29  H16 UNL     1      -4.570   0.089  -1.315  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   12
CONECT    9   10   24   25
CONECT   10   11   26   27
CONECT   11   12   28   29
CONECT   12   13   13
END

HMDB0061384
     RDKit          3D
N-(3-acetamidopropyl)pyrrolidin-2-one
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.1778   -0.3788    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.7088    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    1.8710    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.3180   -0.1409 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -0.0534   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    0.2939    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.2665   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -0.0741   -0.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5932   -1.0103    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258   -0.6264    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    0.5192   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7902    1.0148   -0.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    2.1738   -0.8202 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359   -0.3043    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7299   -1.3382    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -0.1405    0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    1.6301   -0.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554   -1.2071   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245    0.2739   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518    1.3741    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167   -0.1906    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.1719   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.3582   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002   -2.0501    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -1.0016    1.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -0.2678    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -1.4736    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    1.3027    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.0892   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END

Synonyms

Value	Source
Acisoga	ChEBI
N-(3-Acetylaminopropyl)pyrrolidin-2-one	ChEBI
N-Acetylisoputreanine-gamma-lactam	ChEBI
N-Acetylisoputreanine-g-lactam	Generator
N-Acetylisoputreanine-γ-lactam	Generator

Molecular Formula

C₉H₁₆N₂O₂

Average Mass

184.2355

Monoisotopic Mass

184.121177766

IUPAC Name

N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

Traditional Name

N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCN1CCCC1=O

InChI Identifier

InChI=1S/C9H16N2O2/c1-8(12)10-5-3-7-11-6-2-4-9(11)13/h2-7H2,1H3,(H,10,12)

InChI Key

OAUYENAPBFTAQT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

N-alkylpyrrolidines

Direct Parent

N-alkylpyrrolidines

Alternative Parents

Substituents

Pyrrolidone
2-pyrrolidone
N-alkylpyrrolidine
Tertiary carboxylic acid amide
Acetamide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	25 g/L	ALOGPS
logP	-0.58	ALOGPS
logP	-1.3	ChemAxon
logS	-0.87	ALOGPS
pKa (Strongest Acidic)	15.97	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.41 m³·mol⁻¹	ChemAxon
Polarizability	20.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9200000000-385c37bd7fab5d058e2c	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-0900000000-6d4904ca1c158e341fb2	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-3900000000-5eb662408698661d8fae	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-ddb1976feb52f4d8ecc9	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-17c5043f9ba3f529ae83	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-5900000000-baf3a9b62dfd996bee8b	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0536-9000000000-ca5c68f6b2e7b7c13c6e	2016-08-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002r-1900000000-1846cc5287d7976eb80b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-7900000000-093dbd3325b791cde4b8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9100000000-132eac1d218d7fdf0d72	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-2900000000-ab4220ff6d09a2686730	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a59-9800000000-9c3f5e5a99bf10f22782	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-3bd52f6fd30b15ca614c	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal; Human stool	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Urine	Detected and Quantified	0.65	0.41	1.57	umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	HMDB	3558558
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0061384

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129397

PDB ID

Not Available

ChEBI ID

133185

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van den Berg GA, Kingma AW, Elzinga H, Muskiet FA: Determination of N-(3-acetamidopropyl)pyrrolidin-2-one, a metabolite of spermidine, in urine by isotope dilution mass fragmentography. J Chromatogr. 1986 Dec 19;383(2):251-8. doi: 10.1016/s0378-4347(00)83471-4. [PubMed:3558558 ]
Seiler N, Knodgen B, Haegele K: N-(3-aminopropyl)pyrrolidin-2-one, a product of spermidine catabolism in vivo. Biochem J. 1982 Oct 15;208(1):189-97. doi: 10.1042/bj2080189. [PubMed:7159392 ]

Showing metabocard for Acisoga (MMDBc0000838)

MOL for #<Metabolite:0x00007fece4020110>

3D MOL for #<Metabolite:0x00007fece4020110>

3D SDF for #<Metabolite:0x00007fece4020110>

3D-SDF for #<Metabolite:0x00007fece4020110>

PDB for #<Metabolite:0x00007fece4020110>

3D PDB for #<Metabolite:0x00007fece4020110>

SMILES for #<Metabolite:0x00007fece4020110>

INCHI for #<Metabolite:0x00007fece4020110>

Structure for #<Metabolite:0x00007fece4020110>

3D Structure for #<Metabolite:0x00007fece4020110>