NP-MRD: Showing NP-Card for Atropine (NP0002832)

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Record Information

Version

2.0

Created at

2020-11-23 19:41:33 UTC

Updated at

2024-09-03 04:16:08 UTC

NP-MRD ID

NP0002832

Natural Product DOI

https://doi.org/10.57994/0545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Atropine

Provided By

BMRB

Description

Atropine is found in Atropa baetica, Atropa bella-donna, Atropa belladonna , Brugmansia suaveolens, Brugmansia candida, Crenidium spinescens, Datura metel , Datura stramonium , Duboisia leichhardtii, Duboisia myoporoides, Hyoscamus albus, Hyoscamus aurea, Hyoscamus muticus, Hyoscamus niger, Hyoscamus reticulatus, Hyoscyamus muticus , Hyoscyamus niger, Mandragora autumnalis , Mandragora officinarum L. , Scopolia carniolica and Solandra grandiflora. Based on a literature review very few articles have been published on (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]Octan-3-yl (2R)-3-hydroxy-2-phenylpropanoate.

Structure

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


     RDKit          2D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0463   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   -0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -2.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.9117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    2.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    2.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    0.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    2.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -2.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -2.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -2.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    0.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589   -1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    3.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349    0.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -2.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -2.9115    0.0000 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 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
  6  2  1  0
 20 15  1  0
 21  3  1  0
  1 22  1  1
  1 23  1  0
  1 24  1  0
  3 25  1  6
  4 26  1  6
  4 27  1  0
  5 28  1  1
  5 29  1  0
  6 30  1  6
  7 31  1  6
  7 32  1  0
  8 33  1  1
 12 34  1  6
 13 35  1  1
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  6
 21 44  1  0
M  END

NP0002832
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.2843   -0.4807    2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.2483    1.7554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -1.4434    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5155   -1.4659   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -0.0538   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    0.6959    0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9141    1.0918    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.0724   -0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2948    0.4207   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    0.4232   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.0262   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.9537   -1.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4334    2.4341   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.8188   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.1989   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    0.1827    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -0.5147    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -1.2180    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -1.2027   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -0.5080   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -1.2280    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.4786    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -1.2942    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.6993    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -2.3658    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -2.1399   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -1.7622   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.0047    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.3382   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    1.6137    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.6791   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    1.7720    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.4316   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.8395   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    2.9494   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    2.7107   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    2.4622   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    0.7205    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.5347    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.7556    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -1.7420   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.4858   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.9494    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -2.1564    0.1897 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 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
  6  2  1  0
 20 15  1  0
 21  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  1
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  6
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
M  END


     RDKit          2D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.0463   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -0.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191   -0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    0.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -0.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420   -0.5645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7484   -0.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552    3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    1.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3904   -1.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    0.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752   -2.4259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824   -1.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489   -2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0164    0.9117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7248   -1.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671    2.8537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    2.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746    0.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    2.0428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -2.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1387   -2.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -2.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3263    0.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7589   -1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    4.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931    3.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0349    0.6689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -2.9786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5225   -2.9115    0.0000 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 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
  6  2  1  0
 20 15  1  0
 21  3  1  0
  1 22  1  1
  1 23  1  0
  1 24  1  0
  3 25  1  6
  4 26  1  6
  4 27  1  0
  5 28  1  1
  5 29  1  0
  6 30  1  6
  7 31  1  6
  7 32  1  0
  8 33  1  1
 12 34  1  6
 13 35  1  1
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  6
 21 44  1  0
M  END
> <DATABASE_ID>
NP0002832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@@H](CO)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1

> <INCHI_KEY>
RKUNBYITZUJHSG-FZKCQIBNSA-N

> <FORMULA>
C17H23NO3

> <MOLECULAR_WEIGHT>
289.375

> <EXACT_MASS>
289.167793605

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.909292479573708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-3-hydroxy-2-phenylpropanoate

> <JCHEM_LOGP>
1.571241016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.145740617562414

> <JCHEM_PKA_STRONGEST_BASIC>
9.385561870758496

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
80.8164

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(+)-atropine

> <JCHEM_VEBER_RULE>
0

$$$$

NP0002832
     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.2843   -0.4807    2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.2483    1.7554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -1.4434    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5155   -1.4659   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -0.0538   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    0.6959    0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9141    1.0918    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.0724   -0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2948    0.4207   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    0.4232   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.0262   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.9537   -1.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4334    2.4341   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.8188   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.1989   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    0.1827    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -0.5147    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -1.2180    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -1.2027   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -0.5080   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -1.2280    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.4786    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -1.2942    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.6993    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -2.3658    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -2.1399   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -1.7622   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.0047    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.3382   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    1.6137    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.6791   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    1.7720    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.4316   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.8395   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    2.9494   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    2.7107   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    2.4622   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    0.7205    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.5347    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.7556    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -1.7420   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.4858   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.9494    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -2.1564    0.1897 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 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
  6  2  1  0
 20 15  1  0
 21  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  1
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  6
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
M  END

HEADER    PROTEIN                                 23-NOV-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-20         0                                  
HETATM    1  C   UNK     0      13.737   7.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.148   6.646   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.148   5.106   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.481   7.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.481   4.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.815   6.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.686   7.460   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.456   6.126   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.034   6.642   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.422   4.238   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.149   2.796   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.815   5.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.163   7.689   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.894   4.692   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.150   5.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.149   4.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.482   5.106   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.403   6.407   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       4.815   2.026   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.482   6.646   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.816   4.336   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   12                                                       
CONECT    6    4   12                                                       
CONECT    7    8   13                                                       
CONECT    8    7   14                                                       
CONECT    9   13   15                                                       
CONECT   10   14   15                                                       
CONECT   11   16   19                                                       
CONECT   12    5    6   16                                                  
CONECT   13    7    9   18                                                  
CONECT   14    8   10   18                                                  
CONECT   15    9   10   21                                                  
CONECT   16   11   12   17                                                  
CONECT   17   16   20   21                                                  
CONECT   18    1   13   14                                                  
CONECT   19   11                                                            
CONECT   20   17                                                            
CONECT   21   15   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    NP0002832
HETATM    1  C1  UNL     1      -4.284  -0.481   2.445  1.00  0.00           C  
HETATM    2  N1  UNL     1      -3.031  -0.248   1.755  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.610  -1.443   1.015  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.515  -1.466  -0.190  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.070  -0.054  -0.313  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.222   0.696   0.676  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.914   1.092   0.073  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.042  -0.072  -0.296  1.00  0.00           C  
HETATM    9  O1  UNL     1       0.295   0.421  -0.371  1.00  0.00           O  
HETATM   10  C8  UNL     1       1.013   0.423  -1.557  1.00  0.00           C  
HETATM   11  O2  UNL     1       0.447  -0.026  -2.574  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.398   0.954  -1.550  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.433   2.434  -1.247  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.782   2.819  -1.268  1.00  0.00           O  
HETATM   15  C11 UNL     1       3.283   0.199  -0.626  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.022   0.183   0.728  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.831  -0.515   1.621  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.931  -1.218   1.177  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.194  -1.203  -0.177  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.387  -0.508  -1.065  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.161  -1.228   0.650  1.00  0.00           C  
HETATM   22  H1  UNL     1      -4.841   0.479   2.442  1.00  0.00           H  
HETATM   23  H2  UNL     1      -4.878  -1.294   1.978  1.00  0.00           H  
HETATM   24  H3  UNL     1      -4.048  -0.699   3.507  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.778  -2.366   1.587  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.374  -2.140  -0.079  1.00  0.00           H  
HETATM   27  H6  UNL     1      -2.969  -1.762  -1.110  1.00  0.00           H  
HETATM   28  H7  UNL     1      -5.128  -0.005   0.074  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.997   0.338  -1.342  1.00  0.00           H  
HETATM   30  H9  UNL     1      -3.719   1.614   1.049  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.108   1.679  -0.862  1.00  0.00           H  
HETATM   32  H11 UNL     1      -1.364   1.772   0.763  1.00  0.00           H  
HETATM   33  H12 UNL     1      -1.378  -0.432  -1.303  1.00  0.00           H  
HETATM   34  H13 UNL     1       2.781   0.839  -2.592  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.946   2.949  -2.085  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.932   2.711  -0.321  1.00  0.00           H  
HETATM   37  H16 UNL     1       4.190   2.462  -2.095  1.00  0.00           H  
HETATM   38  H17 UNL     1       2.175   0.720   1.097  1.00  0.00           H  
HETATM   39  H18 UNL     1       3.636  -0.535   2.687  1.00  0.00           H  
HETATM   40  H19 UNL     1       5.550  -1.756   1.888  1.00  0.00           H  
HETATM   41  H20 UNL     1       6.044  -1.742  -0.551  1.00  0.00           H  
HETATM   42  H21 UNL     1       4.580  -0.486  -2.136  1.00  0.00           H  
HETATM   43  H22 UNL     1      -0.627  -0.949   1.585  1.00  0.00           H  
HETATM   44  H23 UNL     1      -0.791  -2.156   0.190  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    6
CONECT    3    4   21   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9   21   33
CONECT    9   10
CONECT   10   11   11   12
CONECT   12   13   15   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   16   20
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   42
CONECT   21   43   44
END

NP0002832
     RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
   -4.2843   -0.4807    2.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314   -0.2483    1.7554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102   -1.4434    1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5155   -1.4659   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0703   -0.0538   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    0.6959    0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9141    1.0918    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.0724   -0.2955 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2948    0.4207   -0.3710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0129    0.4232   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -0.0262   -2.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    0.9537   -1.5505 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4334    2.4341   -1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.8188   -1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.1989   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217    0.1827    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -0.5147    1.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -1.2180    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -1.2027   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3869   -0.5080   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -1.2280    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.4786    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8776   -1.2942    1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0475   -0.6993    3.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -2.3658    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3742   -2.1399   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9689   -1.7622   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1285   -0.0047    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969    0.3382   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    1.6137    1.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.6791   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    1.7720    0.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776   -0.4316   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.8395   -2.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    2.9494   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    2.7107   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    2.4622   -2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    0.7205    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.5347    2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5499   -1.7556    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435   -1.7420   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.4858   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6271   -0.9494    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909   -2.1564    0.1897 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 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  8 21  1  0
  6  2  1  0
 20 15  1  0
 21  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  1
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  1
  7 31  1  0
  7 32  1  0
  8 33  1  6
 12 34  1  6
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,3R,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-3-hydroxy-2-phenylpropanoic acid	Generator

Chemical Formula

C₁₇H₂₃NO₃

Average Mass

289.3750 Da

Monoisotopic Mass

289.16779 Da

IUPAC Name

(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-3-hydroxy-2-phenylpropanoate

Traditional Name

(+)-atropine

CAS Registry Number

Not Available

SMILES

CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@@H](CO)C1=CC=CC=C1

InChI Identifier

InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m0/s1

InChI Key

RKUNBYITZUJHSG-FZKCQIBNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-03	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-03	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	bgnzk@missouri.edu	MU Metabolomics Center, University of Missouri, Columbia. MO, USA	Dr. Bharat Goel	2023-10-03	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-23	View Spectrum
NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-23	View Spectrum
1H_1D NMR	NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-21	View Spectrum
NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-21	View Spectrum
FAILED_TO_DETECT NMR	NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	john.cort@pnnl.gov	Not Available	Not Available	2023-03-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arctium lappa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Atropa baetica	Plant	KNApSAcK
Atropa bella-donna	Plant	KNApSAcK
Atropa belladonna	Plant	KNApSAcK
Brugmansia suaveolens	LOTUS Database	35616633
Brugmansia x candida	LOTUS Database	35616633
Crenidium spinescens	LOTUS Database	35616633
Datura metel	Plant	KNApSAcK
Datura stramonium	Plant	KNApSAcK
Duboisia leichhardtii	LOTUS Database	35616633
Duboisia myoporoides	LOTUS Database	35616633
Hyoscamus albus	-	KNApSAcK
Hyoscamus aurea	-	KNApSAcK
Hyoscamus muticus	-	KNApSAcK
Hyoscamus niger	-	KNApSAcK
Hyoscamus reticulatus	-	KNApSAcK
Hyoscyamus muticus	Plant	KNApSAcK
Hyoscyamus niger	LOTUS Database	35616633
Mandragora autumnalis	Plant	KNApSAcK
Mandragora officinarum L.	Plant	KNApSAcK
Scopolia carniolica	Plant	KNApSAcK
Solandra grandiflora	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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
logP	1.57	ChemAxon
pKa (Strongest Acidic)	15.15	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.82 m³·mol⁻¹	ChemAxon
Polarizability	31.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Atropine (NP0002832)

MOL for NP0002832 (Atropine)

3D MOL for NP0002832 (Atropine)

3D SDF for NP0002832 (Atropine)

3D-SDF for NP0002832 (Atropine)

PDB for NP0002832 (Atropine)

3D PDB for NP0002832 (Atropine)

SMILES for NP0002832 (Atropine)

INCHI for NP0002832 (Atropine)

Structure for NP0002832 (Atropine)

3D Structure for NP0002832 (Atropine)