NP-MRD: Showing NP-Card for Procerine (NP0139701)

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Record Information

Version

2.0

Created at

2022-06-29 20:06:37 UTC

Updated at

2022-06-29 20:06:37 UTC

NP-MRD ID

NP0139701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Procerine

Description

Procerine belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. Based on a literature review very few articles have been published on Procerine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.9083   -0.3659    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0551    0.6894    1.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649    1.1221    2.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8534    1.2183    0.9587 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2149    1.8385   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.0771    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -1.0830    1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.2374    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -0.7959    0.0013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5115   -1.1378   -1.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -2.0705   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064   -1.9066    0.0565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6224   -1.6050    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -0.1275   -0.3435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4012    0.0950   -1.6819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188    0.4217    0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9515    1.7095   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    2.2534    0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -0.7209    0.6401 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5848   -0.6052    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.2960    1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9586    0.0124    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    1.9768    1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    1.0967   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    2.7850   -0.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    2.0166   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.7378    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -1.6833   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081   -0.2827   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4313   -1.9939   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -3.1238   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734   -2.2217   -0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.7439    1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    0.3074   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751    0.0205   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    0.6404    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    1.7353   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    2.4454    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    2.8129    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -1.0108    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19  9  1  0
 19 12  1  0
  5 24  1  0
  5 25  1  0
  5 26  1  0
  4 23  1  1
  1 20  1  0
  1 21  1  0
  1 22  1  0
  9 27  1  1
 10 28  1  0
 10 29  1  0
 11 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  1
 15 35  1  0
 16 36  1  1
 17 37  1  0
 17 38  1  0
 18 39  1  0
 19 40  1  1
M  END


  Mrv1652306292222062D          

 19 20  0  0  1  0            999 V2000
   -2.5474   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619   -2.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040   -1.7944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3178   -2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892   -2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -1.4589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7622   -0.7444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5691   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822   -0.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    0.6767    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  1  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C)=O)C(=O)O[C@@H]1CCN2CC(O)[C@H](CO)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1

> <INCHI_KEY>
UEASBNMLRVSIRE-FWQKEWFGSA-N

> <FORMULA>
C13H21NO5

> <MOLECULAR_WEIGHT>
271.313

> <EXACT_MASS>
271.14197278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
27.57592479264213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7S,7aR)-6-hydroxy-7-(hydroxymethyl)-hexahydro-1H-pyrrolizin-1-yl 2-methyl-3-oxobutanoate

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.7241740060000004

> <ALOGPS_LOGS>
-0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.399959051837978

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.546841097670267

> <JCHEM_PKA_STRONGEST_BASIC>
7.674676399035308

> <JCHEM_POLAR_SURFACE_AREA>
87.07000000000001

> <JCHEM_REFRACTIVITY>
66.9816

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S,7aR)-6-hydroxy-7-(hydroxymethyl)-hexahydro-1H-pyrrolizin-1-yl 2-methyl-3-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -4.755  -1.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.755  -2.580   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.089  -3.350   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.423  -2.580   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.089  -4.890   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.422  -3.350   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.422  -4.890   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.088  -2.580   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.754  -3.350   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.593  -4.881   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.913  -5.201   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.683  -3.868   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.653  -2.723   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.423  -1.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.929  -1.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.090  -3.241   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.073  -0.679   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.796   0.017   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.702   1.263   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12    9   14                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15                                                            
CONECT   18   14   19                                                       
CONECT   19   18                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₂₁NO₅

Average Mass

271.3130 Da

Monoisotopic Mass

271.14197 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C(C)=O)C(=O)O[C@@H]1CCN2CC(O)[C@H](CO)[C@H]12

InChI Identifier

InChI=1S/C13H21NO5/c1-7(8(2)16)13(18)19-11-3-4-14-5-10(17)9(6-15)12(11)14/h7,9-12,15,17H,3-6H2,1-2H3/t7?,9-,10?,11+,12+/m0/s1

InChI Key

UEASBNMLRVSIRE-FWQKEWFGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizidines

Sub Class

Not Available

Direct Parent

Pyrrolizidines

Alternative Parents

Substituents

Pyrrolizidine
Fatty acid ester
Beta-keto acid
Keto acid
Fatty acyl
N-alkylpyrrolidine
1,3-dicarbonyl compound
1,3-aminoalcohol
Pyrrolidine
1,2-aminoalcohol
Ketone
Amino acid or derivatives
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

107562151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91753677

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Procerine (NP0139701)

MOL for NP0139701 (Procerine)

3D MOL for NP0139701 (Procerine)

3D SDF for NP0139701 (Procerine)

3D-SDF for NP0139701 (Procerine)

PDB for NP0139701 (Procerine)

3D PDB for NP0139701 (Procerine)

SMILES for NP0139701 (Procerine)

INCHI for NP0139701 (Procerine)

Structure for NP0139701 (Procerine)

3D Structure for NP0139701 (Procerine)