NP-MRD: Showing NP-Card for Heliocurassavicine (NP0141035)

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Record Information

Version

2.0

Created at

2022-06-29 22:06:30 UTC

Updated at

2022-06-29 22:06:30 UTC

NP-MRD ID

NP0141035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Heliocurassavicine

Description

HELIOCURASSAVICINE 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. Heliocurassavicine is found in Heliotropium curassavicum. Based on a literature review very few articles have been published on HELIOCURASSAVICINE.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -3.4217    1.6215   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0425    1.0690    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    2.0556    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188   -0.3258    0.1912 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2379   -0.6132    1.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -0.5238   -0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.3523   -1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629   -0.8937    0.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -1.0503   -0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -1.4456    0.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3869   -1.5428   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8586   -0.0931   -1.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    0.6378   -0.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    1.7439    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    1.8318    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.4551    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9392   -0.3271    0.7923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5754   -1.2752   -0.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0961   -2.7169   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9267   -1.0870   -1.5785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    1.0265   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    1.6790   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656    2.6806   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    1.0611    0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888    3.0734    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0773    2.0019    0.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378    1.9718    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -0.1949    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -0.0908   -1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.7891   -1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634   -2.3975    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.9326   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2503   -2.1343   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -0.0150   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918    0.2198   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    2.6658   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    1.6621    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    2.6427    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5580    1.9651    2.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    0.0938    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.5243    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   -0.5612    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967   -1.1992    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8292   -3.4013   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -2.8148   -0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158   -2.9660    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.9391   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4 18  1  0
 18 19  1  0
 18 20  1  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
 15 16  1  0
 16 17  1  0
 17 10  1  0
 17 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
 18 43  1  1
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  1
 11 32  1  0
 11 33  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  1
M  END

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      -5.947   5.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.471   3.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.964   3.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.285   2.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.140   1.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.749   1.587   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.428   4.394   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.982   1.785   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.465  -2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.644   5.076   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.501   2.745   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    7   19                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   11   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19    3                                                            
CONECT   20    2                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₇NO₄

Average Mass

285.3840 Da

Monoisotopic Mass

285.19401 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@](O)([C@H](C)O)C(=O)OC[C@H]1CCN2CCC[C@@H]12

InChI Identifier

InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15+/m0/s1

InChI Key

BWQSLRZZOVFVHJ-SFDCQRBFSA-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

Species Name	Source	Reference
Heliotropium curassavicum	LOTUS Database	35616633

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
Beta-hydroxy acid
Fatty acid ester
Hydroxy acid
N-alkylpyrrolidine
Fatty acyl
Pyrrolidine
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
1,2-diol
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
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

139088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Heliocurassavicine (NP0141035)

MOL for NP0141035 (Heliocurassavicine)

3D MOL for NP0141035 (Heliocurassavicine)

3D SDF for NP0141035 (Heliocurassavicine)

3D-SDF for NP0141035 (Heliocurassavicine)

PDB for NP0141035 (Heliocurassavicine)

3D PDB for NP0141035 (Heliocurassavicine)

SMILES for NP0141035 (Heliocurassavicine)

INCHI for NP0141035 (Heliocurassavicine)

Structure for NP0141035 (Heliocurassavicine)

3D Structure for NP0141035 (Heliocurassavicine)